5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-carboxylic acid

• ChemBase ID: 312389
• Molecular Formular: C13H12O3S
• Molecular Mass: 248.29758
• Monoisotopic Mass: 248.05071524
• SMILES: c1(oc(cc1)CSc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)SCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H12O3S/c1-9-2-5-11(6-3-9)17-8-10-4-7-12(16-10)13(14)15/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: YVVQCTVUNAOQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-carboxylic acid
• Synonyms: 5-{[(4-methylphenyl)thio]methyl}-2-furoic acid

Database IDs

• CAS Number: 915923-20-5
• MDL Number: MFCD08691911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86074996
• LogD (pH = 7.4): -0.24174291
• Log P: 3.2175026
• Molar Refractivity: 68.1985 cm^3
• Polarizability: 25.775105 Å^3
• Polar Surface Area: 50.44 Å^2