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

• ChemBase ID: 40088
• Molecular Formular: C14H10Cl2O2S
• Molecular Mass: 313.199
• Monoisotopic Mass: 311.97785592
• SMILES: c1(C(=O)O)c(SCc2c(cc(cc2)Cl)Cl)cccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C14H10Cl2O2S/c15-10-6-5-9(12(16)7-10)8-19-13-4-2-1-3-11(13)14(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: CDDFHTIEEOQRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03001232
• PubChem SID: 162044851
• PubChem CID: 2763384

CALCULATED PROPERTIES

• Acid pKa: 3.4040813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0041597
• LogD (pH = 7.4): 1.6859499
• Log P: 5.0878305
• Molar Refractivity: 80.3445 cm^3
• Polarizability: 30.9005 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 217 - 219 °C; 217-219°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%