5-methanesulfonylfuran-2-carboxylic acid

• ChemBase ID: 273363
• Molecular Formular: C6H6O5S
• Molecular Mass: 190.17384
• Monoisotopic Mass: 189.99359429
• SMILES: c1(S(=O)(=O)C)oc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)S(=O)(=O)C
• InChI: InChI=1S/C6H6O5S/c1-12(9,10)5-3-2-4(11-5)6(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: ZREDSSGHFVMCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonylfuran-2-carboxylic acid
• IUPAC Traditional name: 5-methanesulfonylfuran-2-carboxylic acid
• Synonyms: 5-methanesulfonylfuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD18838683
• PubChem SID: 164329273
• PubChem CID: 54592816

CALCULATED PROPERTIES

• Acid pKa: 3.043442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8021505
• LogD (pH = 7.4): -3.8485277
• Log P: -0.3793251
• Molar Refractivity: 38.962 cm^3
• Polarizability: 15.789044 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.191

Product Information

• Purity: 95%