Product Name

  • Name

    3,5-Diamino-2,4,6-trimethylbenzenesulfonic acid

  • EINECS 251-039-7
  • CAS No. 32432-55-6
  • Article Data4
  • CAS DataBase
  • Density 1.39 g/cm3
  • Solubility
  • Melting Point 169-171 °C(lit.)
  • Formula C9H14N2O3S
  • Boiling Point
  • Molecular Weight 230.288
  • Flash Point
  • Transport Information
  • Appearance Solid.
  • Safety 26-37/39
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 32432-55-6 (3,5-Diamino-2,4,6-trimethylbenzenesulfonic acid)
  • Hazard Symbols IrritantXi
  • Synonyms 2,4-Diamino-1,3,5-trimethylbenzene-6-sulfonicacid;2,6-Diamino-1,3,5-trimethylbenzene-4-sulfonic acid;Diaminomesitylenesulfonicacid;
  • PSA 114.79000
  • LogP 3.26610

Synthetic route

2,4-dinitromesitylene-6-sulfonic acid
33144-12-6

2,4-dinitromesitylene-6-sulfonic acid

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

Conditions
ConditionsYield
With sodium sulfate In sulfuric acid at 30 - 70℃; electrosynthesis (lead cathode, 3-7 A/dm3), pH 2.5-3;98%
With selenium; carbon monoxide; sodium carbonate In water at 150℃; under 37503.8 Torr; for 5h; Time; Temperature; Pressure; Reagent/catalyst; Autoclave;84.21%
sodium salt of/the/ 4.6-dinitro-mesitylene-sulfonic acid-(2)

sodium salt of/the/ 4.6-dinitro-mesitylene-sulfonic acid-(2)

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

Conditions
ConditionsYield
With iron; acetic acid
With sodium carbonate; iron(II) sulfate
1,3,5-trichloro-2,4,6-triazine
108-77-0

1,3,5-trichloro-2,4,6-triazine

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

3,5-bis((4,6-dichloro-1,3,5-triazine-2-yl)amino)-2,4,6-trimethylbenzenesulfonic acid sodium salt

3,5-bis((4,6-dichloro-1,3,5-triazine-2-yl)amino)-2,4,6-trimethylbenzenesulfonic acid sodium salt

Conditions
ConditionsYield
With sodium carbonate In acetone at 0℃; for 2h; pH=6;86.8%
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid
89-36-1

4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid

C29H25N8O11S3(3-)*3Na(1+)

C29H25N8O11S3(3-)*3Na(1+)

Conditions
ConditionsYield
Stage #1: 3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid With hydrogenchloride; sodium nitrite In water at 5℃; for 0.583333h;
Stage #2: 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid With sodium acetate In ethyl acetate; N,N-dimethyl-formamide at 5℃; for 1h;		72%
C23H40N4

C23H40N4

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C55H87N12O3S(1-)*Na(1+)

C55H87N12O3S(1-)*Na(1+)

Conditions
ConditionsYield
Stage #1: 3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid With hydrogenchloride; sodium nitrite In water at 5℃; for 0.583333h;
Stage #2: C23H40N4 With sodium acetate In ethyl acetate; N,N-dimethyl-formamide at 5℃; for 1h;		69%
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid
118-47-8

5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid

C29H19N8O15S3(5-)*5Na(1+)

C29H19N8O15S3(5-)*5Na(1+)

Conditions
ConditionsYield
Stage #1: 3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid With hydrogenchloride; sodium nitrite In water at 5℃; for 0.583333h;
Stage #2: 5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid With sodium acetate In ethyl acetate; N,N-dimethyl-formamide at 5℃; for 1h;		69%
2,6-bis(mesitylamino)-4-methylpyridine-3-carbonitrile

2,6-bis(mesitylamino)-4-methylpyridine-3-carbonitrile

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C59H63N12O3S(1-)*Na(1+)

C59H63N12O3S(1-)*Na(1+)

Conditions
ConditionsYield
Stage #1: 3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid With hydrogenchloride; sodium nitrite In water at 5℃; for 0.583333h;
Stage #2: 2,6-bis(mesitylamino)-4-methylpyridine-3-carbonitrile With sodium acetate In ethyl acetate; N,N-dimethyl-formamide at 5℃; for 1h;		69%
2,6-bis((2,6-diethylphenyl)amino)-4-methylnicotinonitrile

2,6-bis((2,6-diethylphenyl)amino)-4-methylnicotinonitrile

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C67H79N12O3S(1-)*Na(1+)

C67H79N12O3S(1-)*Na(1+)

Conditions
ConditionsYield
Stage #1: 3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid With hydrogenchloride; sodium nitrite In water at 5℃; for 0.583333h;
Stage #2: 2,6-bis((2,6-diethylphenyl)amino)-4-methylnicotinonitrile With sodium acetate In ethyl acetate; N,N-dimethyl-formamide at 5℃; for 1h;		69%
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

edaravone
89-25-8

edaravone

C29H27N8O5S(1-)*Na(1+)

C29H27N8O5S(1-)*Na(1+)

Conditions
ConditionsYield
Stage #1: 3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid With hydrogenchloride; sodium nitrite In water at 5℃; for 0.583333h;
Stage #2: 3-methyl-1-phenylpyrazolin-5-(4H)-one With sodium acetate In ethyl acetate; N,N-dimethyl-formamide at 5℃; for 1h;		65%
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

3’,6’-dichlorospiro[3H-2,1-benzoxathiol-3,9’-[9H]xanthene]-1,1-dioxide
77545-45-0

3’,6’-dichlorospiro[3H-2,1-benzoxathiol-3,9’-[9H]xanthene]-1,1-dioxide

C37H34N4O10S3(2-)*2Na(1+)

C37H34N4O10S3(2-)*2Na(1+)

Conditions
ConditionsYield
With 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride In 1,2-dimethoxyethane at 150℃; for 6h;19%
With 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride In ethylene glycol at 150℃; for 6h;19%
With 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride In ethylene glycol at 150℃; for 6h;19%
With 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride In ethylene glycol at 150℃; for 6h;19%
With 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride In ethylene glycol at 150℃; for 6h;19%
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

3’,6’-dichlorospiro[3H-2,1-benzoxathiol-3,9’-[9H]xanthene]-1,1-dioxide
77545-45-0

3’,6’-dichlorospiro[3H-2,1-benzoxathiol-3,9’-[9H]xanthene]-1,1-dioxide

C37H34N4O10S3(2-)*2Na(1+)

C37H34N4O10S3(2-)*2Na(1+)

Conditions
ConditionsYield
With 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride In ethylene glycol at 150℃; for 6h;19%
With 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride In 1,2-dimethoxyethane at 150℃; for 6h;19%
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C48H44N4O13S3(2-)*2Na(1+)

C48H44N4O13S3(2-)*2Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride / 1,2-dimethoxyethane / 6 h / 150 °C
2: N,N-dimethyl acetamide / 1.5 h / 0 - 5 °C
3: N,N-dimethyl acetamide / 1.5 h / 0 - 5 °C
View Scheme
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C45H48N6O12S3(2-)*2Na(1+)

C45H48N6O12S3(2-)*2Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride / 1,2-dimethoxyethane / 6 h / 150 °C
2.1: N,N-dimethyl acetamide / 1.5 h / 0 - 20 °C
2.2: 0.5 h / 0 - 20 °C
View Scheme
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C58H62N11O17S5(3-)*3Na(1+)

C58H62N11O17S5(3-)*3Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride / ethylene glycol / 6 h / 150 °C
2.1: N,N-dimethyl acetamide / 2 h / 5 - 20 °C
3.1: thionyl chloride / 6 h / 65 °C
3.2: 5 - 10 °C / pH 7
View Scheme
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C41H38N4O12S3(2-)*2Na(1+)

C41H38N4O12S3(2-)*2Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride / ethylene glycol / 6 h / 150 °C
2: N,N-dimethyl acetamide / 2 h / 5 - 20 °C
View Scheme
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C45H46N4O12S3(2-)*2Na(1+)

C45H46N4O12S3(2-)*2Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride / ethylene glycol / 6 h / 150 °C
2: N,N-dimethyl acetamide / 2 h / 5 - 20 °C
View Scheme
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C45H40N4O16S3(4-)*4Na(1+)

C45H40N4O16S3(4-)*4Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride / ethylene glycol / 6 h / 150 °C
2: N,N-dimethyl acetamide / 2.15 h / 60 °C
View Scheme
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C47H46N4O20S5(2-)*2Na(1+)

C47H46N4O20S5(2-)*2Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride / ethylene glycol / 6 h / 150 °C
2: N,N-dimethyl acetamide / 2.15 h / 60 °C
3: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 1 h / 5 - 20 °C
View Scheme
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C51H42N4O14S3(2-)*2Na(1+)

C51H42N4O14S3(2-)*2Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: zinc(II) chloride; 1,8-diazabicyclo[5.4.0]undec-7-ene / ethylene glycol / 6 h / 150 °C
2: N,N-dimethyl acetamide / 1 h / 0 °C
View Scheme
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C53H42N6O18S3(4-)*4Na(1+)

C53H42N6O18S3(4-)*4Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: zinc(II) chloride; 1,8-diazabicyclo[5.4.0]undec-7-ene / ethylene glycol / 6 h / 150 °C
2: N,N-dimethyl acetamide / 1 h / 0 °C
3: sodium hydrogencarbonate / N,N-dimethyl acetamide / 6 h / 60 °C
View Scheme
1-amino-4-bromo-9,10-dioxoanthracene-2-sulphonic acid
116-81-4

1-amino-4-bromo-9,10-dioxoanthracene-2-sulphonic acid

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

1-amino-4-(2',4',6'-trimethyl-3'-amino-5'-sulfophenylamino)anthraquinone-2-sulfonic acid
24124-40-1

1-amino-4-(2',4',6'-trimethyl-3'-amino-5'-sulfophenylamino)anthraquinone-2-sulfonic acid

Conditions
ConditionsYield
With 1,4,7,10-tetraazacyclododecane-1,3-diene; copper; sodium hydrogencarbonate; copper(l) chloride In water at 80 - 82℃; for 4h; pH=9; Reagent/catalyst; Solvent;
Stage #1: 1-amino-4-bromo-9,10-dioxoanthracene-2-sulphonic acid; 3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid With sodium hydrogencarbonate In water at 80 - 90℃; for 4h; pH=8.8;
Stage #2: With hydrogenchloride In water at 40℃; for 0.5h; pH=2.8 - 3; Reagent/catalyst; pH-value;
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C51H42N4O14S3(2-)*2Na(1+)

C51H42N4O14S3(2-)*2Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride / ethylene glycol / 6 h / 150 °C
2: N,N-dimethyl acetamide / 1.5 h / 0 - 5 °C
View Scheme
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C51H44N6O12S3(2-)*2Na(1+)

C51H44N6O12S3(2-)*2Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride / ethylene glycol / 6 h / 150 °C
2: N,N-dimethyl acetamide / 1.5 h / 0 - 5 °C
3: N,N-dimethyl acetamide / 8 h / 100 °C
View Scheme
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C53H42N6O16S3(4-)*4Na(1+)

C53H42N6O16S3(4-)*4Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride / ethylene glycol / 6 h / 150 °C
2: N,N-dimethyl acetamide / 1.5 h / 0 - 5 °C
3: sodium hydrogencarbonate / water; methanol / 6 h / 80 °C
View Scheme
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C39H38N4O14S5(2-)*2Na(1+)

C39H38N4O14S5(2-)*2Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride / ethylene glycol / 6 h / 150 °C
2: pyridine / 3 h / 23 °C
View Scheme
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C51H40N6O10S5(2-)*2Na(1+)

C51H40N6O10S5(2-)*2Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride / ethylene glycol / 6 h / 150 °C
2: pyridine / 3 h / 23 °C
View Scheme
3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C45H46N4O14S3(2-)*2Na(1+)

C45H46N4O14S3(2-)*2Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1,8-diazabicyclo[5.4.0]undec-7-ene; zinc(II) chloride / ethylene glycol / 6 h / 150 °C
2: N,N-dimethyl acetamide / 2 h / 10 - 23 °C
View Scheme
1,3,5-trichloro-2,4,6-triazine
108-77-0

1,3,5-trichloro-2,4,6-triazine

1-amino-4-bromo-9,10-dioxoanthracene-2-sulphonic acid
116-81-4

1-amino-4-bromo-9,10-dioxoanthracene-2-sulphonic acid

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

4-aminobenzene sulfonic acid
121-57-3

4-aminobenzene sulfonic acid

C32H23ClN7O11S3(3-)*3Na(1+)

C32H23ClN7O11S3(3-)*3Na(1+)

Conditions
ConditionsYield
Stage #1: 1-amino-4-bromo-9,10-dioxoanthracene-2-sulphonic acid at 80℃; for 2h; Green chemistry;
Stage #2: 3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid With copper(ll) sulfate pentahydrate at 95℃; for 12h; Green chemistry;
Stage #3: 1,3,5-trichloro-2,4,6-triazine; 4-aminobenzene sulfonic acid Concentration; Temperature; Green chemistry; Further stages;
...Expand
1-amino-4-bromo-9,10-dioxoanthracene-2-sulphonic acid
116-81-4

1-amino-4-bromo-9,10-dioxoanthracene-2-sulphonic acid

C5H7Cl2N5O3S

C5H7Cl2N5O3S

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid
32432-55-6

3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid

C28H25ClN8O11S3(2-)*2Na(1+)

C28H25ClN8O11S3(2-)*2Na(1+)

Conditions
ConditionsYield
Stage #1: 3,5-diamino-2,4,6-trimethylbenzene-1-sulfonic acid With sodium carbonate In water pH=7.5 - 8.5; Large scale;
Stage #2: 1-amino-4-bromo-9,10-dioxoanthracene-2-sulphonic acid With copper; sodium carbonate; copper(II) sulfate; copper(l) chloride In water at 50 - 83℃; Large scale;
Stage #3: C5H7Cl2N5O3S Large scale; Further stages;
...Expand

3,5-Diamino-2,4,6-trimethylbenzenesulfonic acid Specification

The Benzenesulfonic acid,3,5-diamino-2,4,6-trimethyl-, with the CAS registry number 32432-55-6, is a kind of beige powder. Its product categories are including intermediates of dyes and pigments.

The physical properties of this chemical are as follows: (1)ACD/LogP: -1.16; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.48; (4)ACD/LogD (pH 7.4): -4.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 58.23; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 58.2 cm3; (15)Molar Volume: 165.5 cm3; (16)Polarizability: 23.07 ×10-24 cm3; (17)Surface Tension: 65.4 dyne/cm; (18)Density: 1.39 g/cm3; (19)Exact Mass: 230.072513; (20)MonoIsotopic Mass: 230.072513; (21)Topological Polar Surface Area: 115; (22)Heavy Atom Count: 15; (23)Complexity: 309.

When you are dealing with this chemical, you should be careful. For being a kind of harmful chemical, it may cause damage to health. This chemical is irritating to eyes, respiratory system and skin and may cause sensitization by inhalation and skin contact. If by inhalation, in contact with skin and if swallowed, it will harmful. Therefore, you should wear suitable protective clothing. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: CC1=C(C(=C(C(=C1N)C)S(=O)(=O)O)C)N
(2)InChI: InChI=1S/C9H14N2O3S/c1-4-7(10)5(2)9(15(12,13)14)6(3)8(4)11/h10-11H2,1-3H3,(H,12,13,14)
(3)InChIKey: PKKGGWLTUCMSSD-UHFFFAOYSA-N 

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 4550mg/kg (4550mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(6), Pg. 85, 1987.

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