2-(acetylsulfanyl)-2-phenylacetic acid

• ChemBase ID: 237538
• Molecular Formular: C10H10O3S
• Molecular Mass: 210.2496
• Monoisotopic Mass: 210.03506518
• SMILES: C(C(=O)O)(SC(=O)C)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)SC(=O)C
• InChI: InChI=1S/C10H10O3S/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)
• InChIKey: GCBDFXPLCNQIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetylsulfanyl)-2-phenylacetic acid
• IUPAC Traditional name: (acetylsulfanyl)(phenyl)acetic acid
• Synonyms: 2-(acetylsulfanyl)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD00460380
• PubChem SID: 164293448
• PubChem CID: 9942523

CALCULATED PROPERTIES

• Acid pKa: 3.8710315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14662829
• LogD (pH = 7.4): -1.4480598
• Log P: 1.7802566
• Molar Refractivity: 54.2986 cm^3
• Polarizability: 21.397333 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.688

Product Information

• Purity: 95%