2-chloro-4-methyl-1,3-thiazole-5-sulfonyl chloride

• ChemBase ID: 255939
• Molecular Formular: C4H3Cl2NO2S2
• Molecular Mass: 232.10812
• Monoisotopic Mass: 230.8982257
• SMILES: c1(S(=O)(=O)Cl)sc(nc1C)Cl
• Canonical SMILES: Clc1nc(c(s1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C4H3Cl2NO2S2/c1-2-3(11(6,8)9)10-4(5)7-2/h1H3
• InChIKey: IBMLFZUEKAQELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-1,3-thiazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-4-methyl-1,3-thiazole-5-sulfonyl chloride
• Synonyms: 2-chloro-4-methyl-1,3-thiazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD06658401
• PubChem SID: 164311849
• PubChem CID: 12094250

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7897221
• LogD (pH = 7.4): 1.7897221
• Log P: 1.7897221
• Molar Refractivity: 44.2379 cm^3
• Polarizability: 18.285069 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.225

Product Information

• Purity: 95%