4-(4-chlorobenzenesulfonyl)thiophene-3-carboxylic acid

• ChemBase ID: 83176
• Molecular Formular: C11H7ClO4S2
• Molecular Mass: 302.75388
• Monoisotopic Mass: 301.94742838
• SMILES: S(=O)(=O)(c1cscc1C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)c1cscc1C(=O)O
• InChI: InChI=1S/C11H7ClO4S2/c12-7-1-3-8(4-2-7)18(15,16)10-6-17-5-9(10)11(13)14/h1-6H,(H,13,14)
• InChIKey: MSVUIONRVJKUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 423769-77-1
• MDL Number: MFCD03407362
• PubChem SID: 162070295
• PubChem CID: 2779802

CALCULATED PROPERTIES

• Acid pKa: 3.3895671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87260306
• LogD (pH = 7.4): -0.43537906
• Log P: 2.97015
• Molar Refractivity: 68.757 cm^3
• Polarizability: 27.429682 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%