2-{[2-(2-chlorophenyl)ethyl]sulfanyl}benzoic acid

• ChemBase ID: 37633
• Molecular Formular: C15H13ClO2S
• Molecular Mass: 292.78052
• Monoisotopic Mass: 292.03247834
• SMILES: c1(C(=O)O)c(SCCc2c(Cl)cccc2)cccc1
• Canonical SMILES: Clc1ccccc1CCSc1ccccc1C(=O)O
• InChI: InChI=1S/C15H13ClO2S/c16-13-7-3-1-5-11(13)9-10-19-14-8-4-2-6-12(14)15(17)18/h1-8H,9-10H2,(H,17,18)
• InChIKey: MKYIOSFMRGRTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2-chlorophenyl)ethyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[2-(2-chlorophenyl)ethyl]sulfanyl}benzoic acid
• Synonyms: 2-{[2-(2-Chlorophenyl)ethyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD12028228
• PubChem SID: 161000940
• PubChem CID: 25220590

CALCULATED PROPERTIES

• Acid pKa: 3.414353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.698604
• LogD (pH = 7.4): 1.373204
• Log P: 4.772447
• Molar Refractivity: 80.2947 cm^3
• Polarizability: 30.76364 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false