4-{[(2,5-dichlorophenyl)sulfanyl]methyl}benzoic acid

• ChemBase ID: 243524
• Molecular Formular: C14H10Cl2O2S
• Molecular Mass: 313.199
• Monoisotopic Mass: 311.97785592
• SMILES: C(=O)(c1ccc(CSc2cc(ccc2Cl)Cl)cc1)O
• Canonical SMILES: Clc1ccc(c(c1)SCc1ccc(cc1)C(=O)O)Cl
• InChI: InChI=1S/C14H10Cl2O2S/c15-11-5-6-12(16)13(7-11)19-8-9-1-3-10(4-2-9)14(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: YMBRGRZBAQOBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,5-dichlorophenyl)sulfanyl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(2,5-dichlorophenyl)sulfanyl]methyl}benzoic acid
• Synonyms: 4-{[(2,5-dichlorophenyl)thio]methyl}benzoic acid

Database IDs

• MDL Number: MFCD00426356
• PubChem SID: 164299434
• PubChem CID: 780817

CALCULATED PROPERTIES

• Acid pKa: 4.0661387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6417346
• LogD (pH = 7.4): 1.9679154
• Log P: 5.0878305
• Molar Refractivity: 80.3445 cm^3
• Polarizability: 30.902336 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.514

Product Information

• Purity: 95%