3-{[(4-fluorophenyl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid

• ChemBase ID: 264812
• Molecular Formular: C16H11FO3S
• Molecular Mass: 302.3201432
• Monoisotopic Mass: 302.04129343
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CSc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)SCc1c(oc2c1cccc2)C(=O)O
• InChI: InChI=1S/C16H11FO3S/c17-10-5-7-11(8-6-10)21-9-13-12-3-1-2-4-14(12)20-15(13)16(18)19/h1-8H,9H2,(H,18,19)
• InChIKey: RQDMZTJFMUFHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-{[(4-fluorophenyl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid
• Synonyms: 3-{[(4-fluorophenyl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD13378778
• PubChem SID: 164320722
• PubChem CID: 28888229

CALCULATED PROPERTIES

• Acid pKa: 3.069849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7030525
• LogD (pH = 7.4): 0.6358782
• Log P: 4.1015673
• Molar Refractivity: 79.6699 cm^3
• Polarizability: 31.174225 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.471

Product Information

• Purity: 95%