5-[(benzylsulfanyl)methyl]furan-2-carboxylic acid

• ChemBase ID: 12985
• Molecular Formular: C13H12O3S
• Molecular Mass: 248.29758
• Monoisotopic Mass: 248.05071524
• SMILES: c1cccc(c1)CSCc1ccc(o1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)CSCc1ccccc1
• InChI: InChI=1S/C13H12O3S/c14-13(15)12-7-6-11(16-12)9-17-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15)
• InChIKey: CRBLYLGNCNZCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(benzylsulfanyl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(benzylsulfanyl)methyl]furan-2-carboxylic acid
• Synonyms: 5-((benzylthio)methyl)furan-2-carboxylic acid; 5-Benzylsulfanylmethyl-furan-2-carboxylic acid

Database IDs

• CAS Number: 91903-26-3
• MDL Number: MFCD01876278
• PubChem SID: 160976292
• PubChem CID: 740365

CALCULATED PROPERTIES

• Acid pKa: 3.1149933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.59017485
• LogD (pH = 7.4): -0.51234704
• Log P: 2.946893
• Molar Refractivity: 67.8939 cm^3
• Polarizability: 25.869614 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false