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CAS No.: | 4833-93-6 |
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Name: | 3-SULFOISONICOTINIC ACID |
Molecular Structure: | |
Formula: | C6H5NO5S |
Molecular Weight: | 203.175 |
Synonyms: | Isonicotinicacid, 3-sulfo- (7CI,8CI);3-Sulfoisonicotinic acid;NSC 74449; |
Density: | 1.722 g/cm3 |
Melting Point: | 315-316 °C (decomp) |
PSA: | 112.94000 |
LogP: | 1.10730 |
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This chemical is called 4-Pyridinecarboxylic acid, 3-sulfo-, and its systematic name is 3-sulfopyridine-4-carboxylic acid. With the molecular formula of C6H5NO5S, its molecular weight is 203.17. The CAS registry number of this chemical is 4833-93-6. Additionally, its product category is Pyridines.
Other characteristics of the 4-Pyridinecarboxylic acid, 3-sulfo- can be summarised as followings: (1)ACD/LogP: -1.21; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 90.94 Å2; (11)Index of Refraction: 1.615; (12)Molar Refractivity: 41.17 cm3; (13)Molar Volume: 117.9 cm3; (14)Polarizability: 16.32×10
-24cm3; (15)Surface Tension: 83.2 dyne/cm; (16)Density: 1.722 g/cm3.You can still convert the following datas into molecular structure:
1.SMILES: O=S(=O)(O)c1c(C(=O)O)ccnc1
2.InChI: InChI=1/C6H5NO5S/c8-6(9)4-1-2-7-3-5(4)13(10,11)12/h1-3H,(H,8,9)(H,10,11,12)
3.InChIKey: ZCGLTSZUDFDAEK-UHFFFAOYAU