4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-, iodomethyl ester, 4,4-dioxide, (2S,5R)- supplier

Name
iodomethyl (2S-cis)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide
EINECS 278-400-1
CAS No. 76247-39-7
Article Data9
CAS DataBase
Density 1.98 g/cm³
Solubility
Melting Point
Formula C₉H₁₂INO₅S
Boiling Point 535.9 °C at 760 mmHg
Molecular Weight 373.168
Flash Point 277.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-, iodomethyl ester, 4,4-dioxide, (2S-cis)-;Iodomethyl1,1-dioxopenicillanate;Iodomethyl S,S-dioxopenicillanate;Iodomethylpenicillanate 1,1-dioxide;Sulbactam iodomethyl ester;
PSA 89.13000
LogP 1.07480

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-, iodomethyl ester, 4,4-dioxide, (2S,5R)- Specification

The 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-, iodomethyl ester, 4,4-dioxide, (2S,5R)-, with the CAS registry number 76247-39-7, is also known as Iodomethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide. Its EINECS registry number is 278-400-1. This chemical's molecular formula is C₉H₁₂INO₅S and molecular weight is 373.16475. What's more, its IUPAC name and systematic name are the same which is called Iodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Physical properties about 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-, iodomethyl ester, 4,4-dioxide, (2S,5R)-: (1)ACD/LogP: 0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.23; (4)ACD/LogD (pH 7.4): 0.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.82; (8)ACD/KOC (pH 7.4): 31.82; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 89.13 Å²; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 67.19 cm³; (15)Molar Volume: 188.4 cm³; (16)Surface Tension: 65.4 dyne/cm; (17)Density: 1.98 g/cm³; (18)Flash Point: 277.9 °C; (19)Enthalpy of Vaporization: 81.24 kJ/mol; (20)Boiling Point: 535.9 °C at 760 mmHg; (21)Vapour Pressure: 1.48E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S2(=O)C([C@@H](N1C(=O)C[C@H]12)C(=O)OCI)(C)C
(2) InChI: InChI=1/C9H12INO5S/c1-9(2)7(8(13)16-4-10)11-5(12)3-6(11)17(9,14)15/h6-7H,3-4H2,1-2H3/t6-,7+/m1/s1
(3) InChIKey: OLTVXWRKDHZFFR-RQJHMYQMBS

Product Name

iodomethyl (2S-cis)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-, iodomethyl ester, 4,4-dioxide, (2S,5R)- Specification

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