3-(2-methyl-1,3-thiazol-4-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 54265
• Molecular Formular: C10H8ClNO2S2
• Molecular Mass: 273.75902
• Monoisotopic Mass: 272.96849818
• SMILES: O=S(=O)(c1cccc(c2nc(sc2)C)c1)Cl
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H8ClNO2S2/c1-7-12-10(6-15-7)8-3-2-4-9(5-8)16(11,13)14/h2-6H,1H3
• InChIKey: ZZGWJBAJNLBBRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-thiazol-4-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(2-methyl-1,3-thiazol-4-yl)benzenesulfonyl chloride
• Synonyms: 3-(2-Methyl-thiazol-4-yl)-benzenesulfonyl chloride; 3-(2-methyl-1,3-thiazol-4-yl)benzenesulfonyl chloride

Database IDs

• CAS Number: 66047-75-4
• MDL Number: MFCD07772796
• PubChem SID: 162059028
• PubChem CID: 15560915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7340174
• LogD (pH = 7.4): 2.734476
• Log P: 2.734482
• Molar Refractivity: 64.6655 cm^3
• Polarizability: 26.855564 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%