2,1,3-Benzoxadiazole,4,7-bis(phenylsulfonyl)- supplier

Name
4,7-Bis[(4-methylphenyl)sulfonyl]benzofurazane 1-oxide
EINECS
CAS No. 53619-77-5
Density 1.48 g/cm³
Solubility
Melting Point
Formula C₂₀H₁₆N₂O₆S₂
Boiling Point 678.9 °C at 760 mmHg
Molecular Weight 400.436
Flash Point 364.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzofurazan,4,7-bis(phenylsulfonyl)-;
PSA 123.96000
LogP 5.05000

2,1,3-Benzoxadiazole,4,7-bis(phenylsulfonyl)- Specification

The CAS registry number of 2,1,3-Benzoxadiazole,4,7-bis(phenylsulfonyl) is 53619-77-5. This chemical's molecular formula is C₂₀H₁₆N₂O₆S₂ and molecular weight is 444.4808. Its systematic name is called 4,7-bis[(4-methylphenyl)sulfonyl]-2,1,3-benzoxadiazole 1-oxide.

Physical properties of this chemical are: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.58; (4)ACD/LogD (pH 7.4): 3.58; (5)ACD/BCF (pH 5.5): 311.55; (6)ACD/BCF (pH 7.4): 311.55; (7)ACD/KOC (pH 5.5): 2120.65; (8)ACD/KOC (pH 7.4): 2120.65; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.681; (13)Molar Refractivity: 112.91 cm³; (14)Molar Volume: 298.4 cm³; (15)Surface Tension: 60.8 dyne/cm; (16)Density: 1.48 g/cm³; (17)Flash Point: 364.4 °C; (18)Enthalpy of Vaporization: 96.05 kJ/mol; (19)Boiling Point: 678.9 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(c2[n+]([O-])onc12)S(=O)(=O)c3ccc(cc3)C)c4ccc(cc4)
(2)InChI: InChI=1/C20H16N2O6S2/c1-13-3-7-15(8-4-13)29(24,25)17-11-12-18(20-19(17)21-28-22(20)23)30(26,27)16-9-5-14(2)6-10-16/h3-12H,1-2H3
(3)InChIKey: KYPKSNSADFFYFW-UHFFFAOYAX

Product Name

4,7-Bis[(4-methylphenyl)sulfonyl]benzofurazane 1-oxide

2,1,3-Benzoxadiazole,4,7-bis(phenylsulfonyl)- Specification

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