5-methanesulfonylthiophene-3-carboxylic acid

• ChemBase ID: 245507
• Molecular Formular: C6H6O4S2
• Molecular Mass: 206.23944
• Monoisotopic Mass: 205.97075067
• SMILES: c1(S(=O)(=O)C)cc(cs1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(c1)S(=O)(=O)C
• InChI: InChI=1S/C6H6O4S2/c1-12(9,10)5-2-4(3-11-5)6(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: APNHITGMDOIMJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonylthiophene-3-carboxylic acid
• IUPAC Traditional name: 5-methanesulfonylthiophene-3-carboxylic acid
• Synonyms: 5-methanesulfonylthiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD23144078
• PubChem SID: 164301417
• PubChem CID: 71757727

CALCULATED PROPERTIES

• Acid pKa: 3.5159557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5587546
• LogD (pH = 7.4): -2.9529836
• Log P: 0.41757518
• Molar Refractivity: 43.5835 cm^3
• Polarizability: 17.564667 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.372

Product Information

• Purity: 95%