2-[(2,4-dimethylphenyl)sulfanyl]-2-phenylacetic acid

• ChemBase ID: 271175
• Molecular Formular: C16H16O2S
• Molecular Mass: 272.36204
• Monoisotopic Mass: 272.08710075
• SMILES: S(C(C(=O)O)c1ccccc1)c1c(cc(cc1)C)C
• Canonical SMILES: OC(=O)C(c1ccccc1)Sc1ccc(cc1C)C
• InChI: InChI=1S/C16H16O2S/c1-11-8-9-14(12(2)10-11)19-15(16(17)18)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H,17,18)
• InChIKey: UDDBXTSRNQGANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dimethylphenyl)sulfanyl]-2-phenylacetic acid
• IUPAC Traditional name: [(2,4-dimethylphenyl)sulfanyl](phenyl)acetic acid
• Synonyms: 2-[(2,4-dimethylphenyl)sulfanyl]-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09715290
• PubChem SID: 164327085
• PubChem CID: 22680890

CALCULATED PROPERTIES

• Acid pKa: 4.2865477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4942396
• LogD (pH = 7.4): 1.758638
• Log P: 4.7313848
• Molar Refractivity: 79.4894 cm^3
• Polarizability: 30.691399 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 4.27

Product Information

• Purity: 95%