3-methanesulfonylthiophene-2-carboxylic acid

• ChemBase ID: 271674
• Molecular Formular: C6H6O4S2
• Molecular Mass: 206.23944
• Monoisotopic Mass: 205.97075067
• SMILES: c1(c(C(=O)O)scc1)S(=O)(=O)C
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)C
• InChI: InChI=1S/C6H6O4S2/c1-12(9,10)4-2-3-11-5(4)6(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: PQXRSCJVSJHFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-methanesulfonylthiophene-2-carboxylic acid
• Synonyms: 3-methanesulfonylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD18089406
• PubChem SID: 164327584
• PubChem CID: 609810

CALCULATED PROPERTIES

• Acid pKa: 3.0830112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.00234
• LogD (pH = 7.4): -3.0798492
• Log P: 0.38401863
• Molar Refractivity: 44.2077 cm^3
• Polarizability: 17.564283 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.372

Product Information

• Purity: 95%