Name: METHYL 3,4-DI[[(4-METHYLPHENYL)SULFONYL]AMINO]BENZOATE
SKU: 175204-19-0

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Basic Information

Molecular Structure:
CAS No.:	175204-19-0
Name:	METHYL 3,4-DI[[(4-METHYLPHENYL)SULFONYL]AMINO]BENZOATE

Formula:	C₂₂H₂₂N₂O₆S₂
Molecular Weight:	474.558
Synonyms:	methyl 3,4-bis{[(4-methylphenyl)sulfonyl]amino}benzoate;Methyl 3,4-bis{[(4-methylphenyl)sulfonyl]amino}benzoate;benzoic acid, 3,4-bis[[(4-methylphenyl)sulfonyl]amino]-, methyl ester;
Density:	1.403 g/cm³
Boiling Point:	639.7 °C at 760 mmHg
Flash Point:	340.7 °C
PSA:	135.40000
LogP:	5.99920

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Specification

The Benzoic acid,3,4-bis[[(4-methylphenyl)sulfonyl]amino]-, methyl ester, with the CAS registry number 175204-19-0, has the systematic name and IUPAC name of methyl 3,4-bis{[(4-methylphenyl)sulfonyl]amino}benzoate. And the molecular formula of the chemical is C₂₂H₂₂N₂O₆S₂.

The characteristics of Benzoic acid,3,4-bis[[(4-methylphenyl)sulfonyl]amino]-, methyl ester are as followings: (1)ACD/LogP: 4.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.97; (4)ACD/LogD (pH 7.4): 4.81; (5)ACD/BCF (pH 5.5): 3520.59; (6)ACD/BCF (pH 7.4): 2409.1; (7)ACD/KOC (pH 5.5): 12010.15; (8)ACD/KOC (pH 7.4): 8218.43; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 117.82 Å²; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 121.46 cm³; (15)Molar Volume: 338.1 cm³; (16)Polarizability: 48.15×10^-24cm³; (17)Surface Tension: 61.2 dyne/cm; (18)Density: 1.403 g/cm³; (19)Flash Point: 340.7 °C; (20)Enthalpy of Vaporization: 94.46 kJ/mol; (21)Boiling Point: 639.7 °C at 760 mmHg; (22)Vapour Pressure: 2.91E-16 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(Nc2cc(ccc2NS(=O)(=O)c1ccc(cc1)C)C(=O)OC)c3ccc(cc3)C
(2)InChI: InChI=1/C22H22N2O6S2/c1-15-4-9-18(10-5-15)31(26,27)23-20-13-8-17(22(25)30-3)14-21(20)24-32(28,29)19-11-6-16(2)7-12-19/h4-14,23-24H,1-3H3
(3)InChIKey: OZKOCMDFAIZGGZ-UHFFFAOYAY