5-(phenylmethanesulfonylmethyl)furan-2-carboxylic acid

• ChemBase ID: 123080
• Molecular Formular: C13H12O5S
• Molecular Mass: 280.29638
• Monoisotopic Mass: 280.04054448
• SMILES: S(=O)(=O)(Cc1oc(C(=O)O)cc1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(o1)CS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C13H12O5S/c14-13(15)12-7-6-11(18-12)9-19(16,17)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15)
• InChIKey: GWWKGHAUSZQDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenylmethanesulfonylmethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(phenylmethanesulfonylmethyl)furan-2-carboxylic acid
• Synonyms: 5-((benzylsulfonyl)methyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 162217433
• PubChem CID: 737811

CALCULATED PROPERTIES

• Acid pKa: 3.1140141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2674441
• LogD (pH = 7.4): -2.3692026
• Log P: 1.0901836
• Molar Refractivity: 68.7032 cm^3
• Polarizability: 27.05164 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true