4-(4-chlorobenzenesulfonyl)-3-methylthiophene-2-carboxylic acid

• ChemBase ID: 82378
• Molecular Formular: C12H9ClO4S2
• Molecular Mass: 316.78046
• Monoisotopic Mass: 315.96307845
• SMILES: S(=O)(=O)(c1csc(c1C)C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)c1csc(c1C)C(=O)O
• InChI: InChI=1S/C12H9ClO4S2/c1-7-10(6-18-11(7)12(14)15)19(16,17)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,15)
• InChIKey: WZQQSJVPCVCQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175137-65-2
• MDL Number: MFCD00067886
• PubChem SID: 162069497
• PubChem CID: 2778453

CALCULATED PROPERTIES

• Acid pKa: 3.1407256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2832414
• LogD (pH = 7.4): 0.16071075
• Log P: 3.616011
• Molar Refractivity: 73.5823 cm^3
• Polarizability: 29.177055 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%