4-[(4-chlorophenyl)sulfanyl]butanoic acid

• ChemBase ID: 118253
• Molecular Formular: C10H11ClO2S
• Molecular Mass: 230.71114
• Monoisotopic Mass: 230.01682827
• SMILES: C(=O)(O)CCCSc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)CCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClO2S/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
• InChIKey: SBRQBQHVYFSULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)sulfanyl]butanoic acid
• IUPAC Traditional name: 4-[(4-chlorophenyl)sulfanyl]butanoic acid
• Synonyms: 4-[(4-chlorophenyl)thio]butanoic acid; 4-(4-Chloro-phenylsulfanyl)-butyric acid

Database IDs

• CAS Number: 29193-63-3
• MDL Number: MFCD00460787
• PubChem SID: 162091156
• PubChem CID: 2307144

CALCULATED PROPERTIES

• Acid pKa: 4.038612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6329391
• LogD (pH = 7.4): -0.031118782
• Log P: 3.105387
• Molar Refractivity: 59.2099 cm^3
• Polarizability: 23.134756 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Partition Coefficient: 3.125
• Hydrophobicity(logP): 3.319

Product Information

• Purity: 95%; 95+%