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

• ChemBase ID: 40093
• Molecular Formular: C16H16O2S
• Molecular Mass: 272.36204
• Monoisotopic Mass: 272.08710075
• SMILES: c1(C(=O)O)c(SCc2c(ccc(c2)C)C)cccc1
• Canonical SMILES: Cc1ccc(c(c1)CSc1ccccc1C(=O)O)C
• InChI: InChI=1S/C16H16O2S/c1-11-7-8-12(2)13(9-11)10-19-15-6-4-3-5-14(15)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: XSXLFKFXQJHDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,5-dimethylphenyl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(2,5-dimethylphenyl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-[(2,5-Dimethylbenzyl)sulfanyl]benzenecarboxylic acid

Database IDs

• MDL Number: MFCD03001236
• PubChem SID: 162044856
• PubChem CID: 2763387

CALCULATED PROPERTIES

• Acid pKa: 3.404171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.822999
• LogD (pH = 7.4): 1.5047262
• Log P: 4.906584
• Molar Refractivity: 80.8173 cm^3
• Polarizability: 30.667997 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 196 °C; 193-196°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%