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114389-49-0

Basic Information
CAS No.: 114389-49-0
Name: 4-methyl-5-thiazolesulfonic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 114389-49-0 (4-methyl-5-thiazolesulfonic acid)
Formula: C4H5NO3S2
Molecular Weight: 179.2174
Synonyms: 4-Methyl-5-thiazolesulfonic acid;
Density: 1.611 g/cm3
PSA: 103.88000
LogP: 1.77900
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Specification

The CAS registry number of 5-Thiazolesulfonicacid, 4-methyl- is 114389-49-0. It belongs to the product category of Thiazoles. This chemical is also known as 4-Methyl-5-thiazolesulfonic acid. The molecular formula of it is C4H5NO3S2 and molecular weight is 179.2174. Its systematic name is called 4-methyl-1,3-thiazole-5-sulfonic acid.

Physical properties about this chemical are: (1)ACD/LogP: -0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.35; (4)ACD/LogD (pH 7.4): -4.35; (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: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.592; (13)Molar Refractivity: 37.66 cm3; (14)Molar Volume: 111.1 cm3; (15)Surface Tension: 67.7 dyne/cm; (16)Density: 1.611 g/cm3.

Preparation: this chemical can be prepared by 4-methyl-thiazole. This reaction will need reagent SO3 and solvent 1,2-dichloro-ethane. The reaction time is 5 hours by heating. The yield is about 95 %.

5-Thiazolesulfonicacid, 4-methyl- can be prepared by 4-methyl-thiazole

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1scnc1C
(2)InChI: InChI=1/C4H5NO3S2/c1-3-4(9-2-5-3)10(6,7)8/h2H,1H3,(H,6,7,8)
(3)InChIKey :YVXSKCDVTVDXGL-UHFFFAOYAC