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

• ChemBase ID: 101164
• Molecular Formular: C10H8ClNO2S2
• Molecular Mass: 273.75902
• Monoisotopic Mass: 272.96849818
• SMILES: c1(S(=O)(=O)Cl)sc(nc1C)c1ccccc1
• Canonical SMILES: Cc1nc(sc1S(=O)(=O)Cl)c1ccccc1
• InChI: InChI=1S/C10H8ClNO2S2/c1-7-10(16(11,13)14)15-9(12-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: NGDQQLAVJWUYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 690632-88-3
• MDL Number: MFCD05664408
• PubChem SID: 162087893
• PubChem CID: 2795490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9004776
• LogD (pH = 7.4): 2.9004781
• Log P: 2.9004781
• Molar Refractivity: 74.3136 cm^3
• Polarizability: 26.251677 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%