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

• ChemBase ID: 268451
• Molecular Formular: C16H11ClO2S2
• Molecular Mass: 334.84034
• Monoisotopic Mass: 333.98889927
• SMILES: c1(c(c2c(s1)cccc2)CSc1c(Cl)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1CSc1ccccc1Cl)cccc2
• InChI: InChI=1S/C16H11ClO2S2/c17-12-6-2-4-8-14(12)20-9-11-10-5-1-3-7-13(10)21-15(11)16(18)19/h1-8H,9H2,(H,18,19)
• InChIKey: GGGGZWILAXKNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13658032
• PubChem SID: 164324361
• PubChem CID: 43332589

CALCULATED PROPERTIES

• Acid pKa: 3.2934577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.303188
• LogD (pH = 7.4): 2.0647717
• Log P: 5.49225
• Molar Refractivity: 88.6639 cm^3
• Polarizability: 35.196163 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 5.629

Product Information

• Purity: 95%