3-[(benzenesulfonyl)methyl]furan-2-carboxylic acid

• ChemBase ID: 252234
• Molecular Formular: C12H10O5S
• Molecular Mass: 266.2698
• Monoisotopic Mass: 266.02489442
• SMILES: S(=O)(=O)(Cc1c(C(=O)O)occ1)c1ccccc1
• Canonical SMILES: OC(=O)c1occc1CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H10O5S/c13-12(14)11-9(6-7-17-11)8-18(15,16)10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
• InChIKey: YAXYZFVAHPQTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzenesulfonyl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 3-[(benzenesulfonyl)methyl]furan-2-carboxylic acid
• Synonyms: 3-[(phenylsulfonyl)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD08245283
• PubChem SID: 164308144
• PubChem CID: 9361773

CALCULATED PROPERTIES

• Acid pKa: 3.083989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9774085
• LogD (pH = 7.4): -2.0556846
• Log P: 1.4080462
• Molar Refractivity: 64.2383 cm^3
• Polarizability: 25.192644 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.688

Product Information

• Purity: 95%