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

• ChemBase ID: 42348
• Molecular Formular: C15H14O2S
• Molecular Mass: 258.33546
• Monoisotopic Mass: 258.07145069
• SMILES: c1(C(=O)O)c(SCc2ccc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C15H14O2S/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: KHKYMBMPMKQXCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methylphenyl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(4-methylphenyl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-[(4-Methylbenzyl)sulfanyl]benzenecarboxylic acid; 2-((4-Methylbenzyl)thio)benzoic acid

Database IDs

• CAS Number: 104351-51-1
• MDL Number: MFCD01935992
• PubChem SID: 162047111
• PubChem CID: 2764371

CALCULATED PROPERTIES

• Acid pKa: 3.4041922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3095977
• LogD (pH = 7.4): 0.9913102
• Log P: 4.3931623
• Molar Refractivity: 75.7761 cm^3
• Polarizability: 28.902563 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 187 °C; 183-187°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%