5-(benzenesulfonyl)thiophene-2-carboxylic acid

• ChemBase ID: 236831
• Molecular Formular: C11H8O4S2
• Molecular Mass: 268.30882
• Monoisotopic Mass: 267.98640074
• SMILES: S(=O)(=O)(c1sc(cc1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(s1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H8O4S2/c12-11(13)9-6-7-10(16-9)17(14,15)8-4-2-1-3-5-8/h1-7H,(H,12,13)
• InChIKey: MWCPIQZLNXZHTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzenesulfonyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(benzenesulfonyl)thiophene-2-carboxylic acid
• Synonyms: 5-(benzenesulfonyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD00506999
• PubChem SID: 164292741
• PubChem CID: 220257

CALCULATED PROPERTIES

• Acid pKa: 3.2567475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44072112
• LogD (pH = 7.4): -0.7703679
• Log P: 2.6645408
• Molar Refractivity: 62.8962 cm^3
• Polarizability: 25.493923 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%