3-[(benzylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid

• ChemBase ID: 232132
• Molecular Formular: C17H14O3S
• Molecular Mass: 298.35626
• Monoisotopic Mass: 298.06636531
• SMILES: c1(c(c2c(o1)cccc2)CSCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(c1CSCc1ccccc1)cccc2
• InChI: InChI=1S/C17H14O3S/c18-17(19)16-14(13-8-4-5-9-15(13)20-16)11-21-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)
• InChIKey: JWTQNYOHZGHMMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-[(benzylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
• Synonyms: 3-Benzylsulfanylmethyl-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD03986073
• PubChem SID: 164288042
• PubChem CID: 2478633

CALCULATED PROPERTIES

• Acid pKa: 3.0701342
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8034252
• LogD (pH = 7.4): 0.7360269
• Log P: 4.2016773
• Molar Refractivity: 84.1901 cm^3
• Polarizability: 33.38637 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.621

Product Information

• Purity: 95%