2-[(4-acetyl-3-fluorophenyl)sulfanyl]acetic acid

• ChemBase ID: 274708
• Molecular Formular: C10H9FO3S
• Molecular Mass: 228.2400632
• Monoisotopic Mass: 228.02564337
• SMILES: c1(c(cc(SCC(=O)O)cc1)F)C(=O)C
• Canonical SMILES: OC(=O)CSc1ccc(c(c1)F)C(=O)C
• InChI: InChI=1S/C10H9FO3S/c1-6(12)8-3-2-7(4-9(8)11)15-5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: PEPMALGUUYDTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-acetyl-3-fluorophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-acetyl-3-fluorophenyl)sulfanyl]acetic acid
• Synonyms: 2-[(4-acetyl-3-fluorophenyl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD19686225
• PubChem SID: 164330618
• PubChem CID: 54593331

CALCULATED PROPERTIES

• Acid pKa: 3.4273756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5929117
• LogD (pH = 7.4): -1.92737
• Log P: 1.4684619
• Molar Refractivity: 55.6683 cm^3
• Polarizability: 21.07191 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.199

Product Information

• Purity: 95%