3-{[(3,5-dichlorophenyl)sulfanyl]methyl}benzoic acid

• ChemBase ID: 278984
• Molecular Formular: C14H10Cl2O2S
• Molecular Mass: 313.199
• Monoisotopic Mass: 311.97785592
• SMILES: C(=O)(c1cc(CSc2cc(cc(c2)Cl)Cl)ccc1)O
• Canonical SMILES: Clc1cc(SCc2cccc(c2)C(=O)O)cc(c1)Cl
• InChI: InChI=1S/C14H10Cl2O2S/c15-11-5-12(16)7-13(6-11)19-8-9-2-1-3-10(4-9)14(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: LILGNWTYJZBYGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,5-dichlorophenyl)sulfanyl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[(3,5-dichlorophenyl)sulfanyl]methyl}benzoic acid
• Synonyms: 3-{[(3,5-dichlorophenyl)sulfanyl]methyl}benzoic acid

Database IDs

• MDL Number: MFCD09712948
• PubChem SID: 164334894
• PubChem CID: 20993272

CALCULATED PROPERTIES

• Acid pKa: 4.0351195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.612036
• LogD (pH = 7.4): 1.9492495
• Log P: 5.0878305
• Molar Refractivity: 80.3445 cm^3
• Polarizability: 30.895292 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 5.514

Product Information

• Purity: 95%