2-phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid

• ChemBase ID: 271645
• Molecular Formular: C17H18O2S
• Molecular Mass: 286.38862
• Monoisotopic Mass: 286.10275082
• SMILES: C(C(=O)O)(Sc1ccc(cc1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)SC(c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C17H18O2S/c1-12(2)13-8-10-15(11-9-13)20-16(17(18)19)14-6-4-3-5-7-14/h3-12,16H,1-2H3,(H,18,19)
• InChIKey: WXOIHKXGGSBFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
• IUPAC Traditional name: [(4-isopropylphenyl)sulfanyl](phenyl)acetic acid
• Synonyms: 2-phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD09716390
• PubChem SID: 164327555
• PubChem CID: 22681959

CALCULATED PROPERTIES

• Acid pKa: 4.2912283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7167928
• LogD (pH = 7.4): 1.9801884
• Log P: 4.949551
• Molar Refractivity: 83.5978 cm^3
• Polarizability: 32.612637 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 4.699

Product Information

• Purity: 95%