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

• ChemBase ID: 232134
• Molecular Formular: C16H11ClO3S
• Molecular Mass: 318.77474
• Monoisotopic Mass: 318.01174289
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CSc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)SCc1c(oc2c1cccc2)C(=O)O
• InChI: InChI=1S/C16H11ClO3S/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: NQQYYBKMORLLBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03986075
• PubChem SID: 164288044
• PubChem CID: 2478639

CALCULATED PROPERTIES

• Acid pKa: 3.069849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1643953
• LogD (pH = 7.4): 1.0972209
• Log P: 4.56291
• Molar Refractivity: 84.2583 cm^3
• Polarizability: 33.379128 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 5.041

Product Information

• Purity: 95%