3-{[(2,6-dichlorophenyl)sulfanyl]methyl}benzoic acid

• ChemBase ID: 279304
• Molecular Formular: C14H10Cl2O2S
• Molecular Mass: 313.199
• Monoisotopic Mass: 311.97785592
• SMILES: c1(SCc2cc(C(=O)O)ccc2)c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1SCc1cccc(c1)C(=O)O)Cl
• InChI: InChI=1S/C14H10Cl2O2S/c15-11-5-2-6-12(16)13(11)19-8-9-3-1-4-10(7-9)14(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: GPSYUEXVDXMSEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,6-dichlorophenyl)sulfanyl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[(2,6-dichlorophenyl)sulfanyl]methyl}benzoic acid
• Synonyms: 3-{[(2,6-dichlorophenyl)sulfanyl]methyl}benzoic acid

Database IDs

• MDL Number: MFCD09719354
• PubChem SID: 164335214
• PubChem CID: 22684774

CALCULATED PROPERTIES

• Acid pKa: 4.0351186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.612035
• LogD (pH = 7.4): 1.949249
• Log P: 5.0878305
• Molar Refractivity: 80.3445 cm^3
• Polarizability: 30.920353 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 5.514

Product Information

• Purity: 95%