CAS No.636-78-2,4-Sulfobenzoate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	636-78-2
Name:	4-Sulfobenzoate
Article Data:	26

Formula:	C₇H₆O₅S
Molecular Weight:	202.188
Synonyms:	Benzoicacid, p-sulfo- (6CI,7CI,8CI);4-Sulfobenzoate;
Density:	1.62 g/cm³
PSA:	100.05000
LogP:	1.71230

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Specification

The Benzoic acid, 4-sulfo-, with the CAS registry number 636-78-2, is also known as 4-Sulfobenzoate. This chemical's molecular formula is C₇H₆O₅S and molecular weight is 202.1845. What's more, both its IUPAC name and systematic name are the same which is called 4-Sulfobenzoic acid.

Physical properties about Benzoic acid, 4-sulfo- are: (1)ACD/LogP: 0.60; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.82; (4)ACD/LogD (pH 7.4): -3.9; (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: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 78.05 Å²; (13)Index of Refraction: 1.612; (14) Molar Refractivity: 43.37 cm³; (15)Molar Volume: 124.7 cm³; (16)Polarizability: 17.19×10^-24cm³; (17)Surface Tension: 69.9 dyne/cm; (18)Density: 1.62 g/cm³; (20)Vapour Pressure: mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(O)c1ccc(C(=O)O)cc1
(2) InChI: InChI=1/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
(3) InChIKey: HWAQOZGATRIYQG-UHFFFAOYAR