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

• ChemBase ID: 245766
• Molecular Formular: C13H9ClO2S
• Molecular Mass: 264.72736
• Monoisotopic Mass: 264.00117821
• SMILES: C(=O)(c1ccc(Sc2ccc(Cl)cc2)cc1)O
• Canonical SMILES: Clc1ccc(cc1)Sc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9ClO2S/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h1-8H,(H,15,16)
• InChIKey: UWLBXSFDJVORCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 4-[(4-chlorophenyl)sulfanyl]benzoic acid
• Synonyms: 4-[(4-chlorophenyl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD00496639
• PubChem SID: 164301676
• PubChem CID: 4677535

CALCULATED PROPERTIES

• Acid pKa: 4.0406833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.953159
• LogD (pH = 7.4): 1.2883508
• Log P: 4.423623
• Molar Refractivity: 70.8031 cm^3
• Polarizability: 27.14763 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 5.02

Product Information

• Purity: 95%