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

• ChemBase ID: 54266
• Molecular Formular: C10H8ClNO2S2
• Molecular Mass: 273.75902
• Monoisotopic Mass: 272.96849818
• SMILES: S(=O)(=O)(c1ccc(c2nc(sc2)C)cc1)Cl
• Canonical SMILES: Cc1scc(n1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H8ClNO2S2/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)16(11,13)14/h2-6H,1H3
• InChIKey: JNGQNRAIASLBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-thiazol-4-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonyl chloride
• Synonyms: 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonyl chloride; 4-(2-Methyl-1,3-thiazol-4-yl)benzenesulphonyl chloride 97%; 4-(2-Methyl-thiazol-4-yl)-benzenesulfonyl chloride

Database IDs

• CAS Number: 852180-73-5
• MDL Number: MFCD07368551
• PubChem SID: 162059029
• PubChem CID: 18525748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7340217
• LogD (pH = 7.4): 2.7344763
• Log P: 2.734482
• Molar Refractivity: 64.6655 cm^3
• Polarizability: 26.857443 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-112°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%