5-chloro-2-[(4-chlorophenyl)sulfanyl]benzoic acid

• ChemBase ID: 246501
• Molecular Formular: C13H8Cl2O2S
• Molecular Mass: 299.17242
• Monoisotopic Mass: 297.96220586
• SMILES: c1(c(Sc2ccc(Cl)cc2)ccc(c1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)Sc1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C13H8Cl2O2S/c14-8-1-4-10(5-2-8)18-12-6-3-9(15)7-11(12)13(16)17/h1-7H,(H,16,17)
• InChIKey: YVCUWBJKGWDSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(4-chlorophenyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 5-chloro-2-[(4-chlorophenyl)sulfanyl]benzoic acid
• Synonyms: 5-chloro-2-[(4-chlorophenyl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD18977116
• PubChem SID: 164302411
• PubChem CID: 63514729

CALCULATED PROPERTIES

• Acid pKa: 3.1347528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6893315
• LogD (pH = 7.4): 1.5714352
• Log P: 5.0276675
• Molar Refractivity: 75.6079 cm^3
• Polarizability: 29.054163 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 5.133

Product Information

• Purity: 95%