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17624-03-2
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Basic Information
CAS No.: 17624-03-2
Name: 6-SULFONICOTINIC ACID
Molecular Structure:
Molecular Structure of 17624-03-2 (6-SULFONICOTINIC ACID)
Formula: C6H5NO5S
Molecular Weight: 203.175
Synonyms: Nicotinicacid, 6-sulfo- (8CI);6-sulfopyridine-3-carboxylic acid;6-SULFONICOTINIC ACID;6-sulfopyridine-3-carboxylic acid;
Density: 1.722 g/cm3
Melting Point: 310℃
PSA: 112.94000
LogP: 1.10730
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Specification

The 3-Pyridinecarboxylicacid, 6-sulfo-, with the CAS registry number 17624-03-2, has the systematic name of 6-sulfopyridine-3-carboxylic acid. It belongs to the product category of Pyridines. And the molecular formula of the chemical is C6H5NO5S.

The characteristics of 3-Pyridinecarboxylicacid, 6-sulfo- are as followings: (1)ACD/LogP: -1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.63; (4)ACD/LogD (pH 7.4): -5.65; (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: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 90.94 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 41.17 cm3; (15)Molar Volume: 117.9 cm3; (16)Polarizability: 16.32×10-24cm3; (17)Surface Tension: 83.2 dyne/cm; (18)Density: 1.722 g/cm3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(O)c1ncc(C(=O)O)cc1
(2)InChI: InChI=1/C6H5NO5S/c8-6(9)4-1-2-5(7-3-4)13(10,11)12/h1-3H,(H,8,9)(H,10,11,12)
(3)InChIKey: FBGALTBEUGHZPX-UHFFFAOYAA