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

• ChemBase ID: 42347
• Molecular Formular: C14H11ClO2S
• Molecular Mass: 278.75394
• Monoisotopic Mass: 278.01682827
• SMILES: c1(C(=O)O)c(SCc2ccc(Cl)cc2)cccc1
• Canonical SMILES: Clc1ccc(cc1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11ClO2S/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: XYLALGWPEGHXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15887-84-0
• MDL Number: MFCD01315364
• PubChem SID: 162047110
• PubChem CID: 738081

CALCULATED PROPERTIES

• Acid pKa: 3.4041922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.400221
• LogD (pH = 7.4): 1.0819334
• Log P: 4.4837856
• Molar Refractivity: 75.5397 cm^3
• Polarizability: 28.998158 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 215 °C; 212-215°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%