Name: 5-SULFONICOTINIC ACID
SKU: 4833-92-5

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Basic Information

Molecular Structure:
CAS No.:	4833-92-5
Name:	5-SULFONICOTINIC ACID

Formula:	C₆H₅NO₅S
Molecular Weight:	203.17
Synonyms:	Nicotinicacid, 5-sulfo- (7CI,8CI);
Density:	1.722 g/cm³
PSA:	112.94000
LogP:	1.10730

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Specification

This chemical is called 3-Pyridinecarboxylic acid, 5-sulfo-, and it can also be named as 5-sulfopyridine-3-carboxylic acid. With the molecular formula of C₆H₅NO₅S, its molecular weight is 203.17. The CAS registry number of this chemical is 4833-92-5. Additionally, its product category is Pyridines.

Other characteristics of the 3-Pyridinecarboxylic acid, 5-sulfo- can be summarised as followings: (1)ACD/LogP: -1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.64; (4)ACD/LogD (pH 7.4): -5.7; (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.

You can still convert the following datas into molecular structure:
1.SMILES: O=S(=O)(O)c1cc(C(=O)O)cnc1
2.InChI: InChI=1/C6H5NO5S/c8-6(9)4-1-5(3-7-2-4)13(10,11)12/h1-3H,(H,8,9)(H,10,11,12)
3.InChIKey: NIPHSJOBXPXRPU-UHFFFAOYAB