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

• ChemBase ID: 264811
• Molecular Formular: C16H11ClO3S
• Molecular Mass: 318.77474
• Monoisotopic Mass: 318.01174289
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CSc1c(Cl)cccc1
• Canonical SMILES: OC(=O)c1oc2c(c1CSc1ccccc1Cl)cccc2
• InChI: InChI=1S/C16H11ClO3S/c17-12-6-2-4-8-14(12)21-9-11-10-5-1-3-7-13(10)20-15(11)16(18)19/h1-8H,9H2,(H,18,19)
• InChIKey: HEHFZRZVWZCQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13378784
• PubChem SID: 164320721
• PubChem CID: 28888287

CALCULATED PROPERTIES

• Acid pKa: 3.0698485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1643946
• LogD (pH = 7.4): 1.0972208
• Log P: 4.56291
• Molar Refractivity: 84.2583 cm^3
• Polarizability: 33.39559 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.041

Product Information

• Purity: 95%