2-[(2-methylphenyl)sulfanyl]-2-phenylacetic acid

• ChemBase ID: 271204
• Molecular Formular: C15H14O2S
• Molecular Mass: 258.33546
• Monoisotopic Mass: 258.07145069
• SMILES: S(C(C(=O)O)c1ccccc1)c1c(C)cccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Sc1ccccc1C
• InChI: InChI=1S/C15H14O2S/c1-11-7-5-6-10-13(11)18-14(15(16)17)12-8-3-2-4-9-12/h2-10,14H,1H3,(H,16,17)
• InChIKey: KLDVNMLBHGWENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylphenyl)sulfanyl]-2-phenylacetic acid
• IUPAC Traditional name: [(2-methylphenyl)sulfanyl](phenyl)acetic acid
• Synonyms: 2-[(2-methylphenyl)sulfanyl]-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09719943
• PubChem SID: 164327114
• PubChem CID: 22685337

CALCULATED PROPERTIES

• Acid pKa: 4.202984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9021013
• LogD (pH = 7.4): 1.1865392
• Log P: 4.217963
• Molar Refractivity: 74.4482 cm^3
• Polarizability: 28.926704 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 3.771

Product Information

• Purity: 95%