4-(4-chlorobenzenesulfonyl)-3-methylthiophene-2-carbonyl chloride

• ChemBase ID: 82379
• Molecular Formular: C12H8Cl2O3S2
• Molecular Mass: 335.22612
• Monoisotopic Mass: 333.92919148
• SMILES: S(=O)(=O)(c1csc(c1C)C(=O)Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)c1csc(c1C)C(=O)Cl
• InChI: InChI=1S/C12H8Cl2O3S2/c1-7-10(6-18-11(7)12(14)15)19(16,17)9-4-2-8(13)3-5-9/h2-6H,1H3
• InChIKey: JOAKJQHALCTWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzenesulfonyl)-3-methylthiophene-2-carbonyl chloride
• IUPAC Traditional name: 4-(4-chlorobenzenesulfonyl)-3-methylthiophene-2-carbonyl chloride
• Synonyms: 4-[(4-chlorophenyl)sulfonyl]-3-methylthiophene-2-carbonyl chloride; 4-[(4-chlorophenyl)sulphonyl]-3-methylthiophene-2-carbonyl chloride

Database IDs

• CAS Number: 175137-66-3
• MDL Number: MFCD00067885
• PubChem SID: 162069498
• PubChem CID: 2778455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1493406
• LogD (pH = 7.4): 4.1493406
• Log P: 4.1493406
• Molar Refractivity: 77.4408 cm^3
• Polarizability: 30.603613 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%