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CAS No.: | 14045-15-9 |
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Name: | 4-SULFONICOTINIC ACID |
Molecular Structure: | |
Formula: | C6H5NO5S |
Molecular Weight: | 203.17 |
Synonyms: | Nicotinicacid, 4-sulfo- (8CI); |
Density: | 1.722 g/cm3 |
PSA: | 112.94000 |
LogP: | 1.10730 |
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The 3-Pyridinecarboxylicacid, 4-sulfo-, with the CAS registry number 14045-15-9, is also known as 4-Sulfonicotinic acid. It belongs to the product category of Pyridines. This chemical's molecular formula is C6H5NO5S and molecular weight is 203.17. Its IUPAC name is called 4-sulfopyridine-3-carboxylic acid.
Physical properties of 3-Pyridinecarboxylicacid, 4-sulfo-: (1)ACD/LogP: -1.60; (2)ACD/LogD (pH 5.5): -6.08; (3)ACD/LogD (pH 7.4): -6.1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.615; (12)Molar Refractivity: 41.17 cm3; (13)Molar Volume: 117.9 cm3; (14)Surface Tension: 83.2 dyne/cm; (15)Density: 1.722 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(ccnc1)S(=O)(=O)O
(2)InChI: InChI=1/C6H5NO5S/c8-6(9)4-3-7-2-1-5(4)13(10,11)12/h1-3H,(H,8,9)(H,10,11,12)
(3)InChIKey: IGWGDXGNXRWAPM-UHFFFAOYAD