2-acetamido-3-[(4-fluorophenyl)sulfanyl]propanoic acid

• ChemBase ID: 169228
• Molecular Formular: C11H12FNO3S
• Molecular Mass: 257.2812832
• Monoisotopic Mass: 257.05219247
• SMILES: c1c(ccc(c1)SCC(NC(=O)C)C(=O)O)F
• Canonical SMILES: OC(=O)C(NC(=O)C)CSc1ccc(cc1)F
• InChI: InChI=1S/C11H12FNO3S/c1-7(14)13-10(11(15)16)6-17-9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: MMFMNCSNACXBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-[(4-fluorophenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-acetamido-3-[(4-fluorophenyl)sulfanyl]propanoic acid
• Synonyms: N-Acetyl-3-[(p-fluorophenyl)thio]alanine; N-Acetyl-S-(4-fluorophenyl)cysteine; S-(4-Fluorophenyl)mercapturic Acid; p-Fluoro-S-phenylmercapturic Acid

Database IDs

• CAS Number: 331-93-1
• PubChem SID: 162263360
• PubChem CID: 3436201

CALCULATED PROPERTIES

• Acid pKa: 3.5125618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7833178
• LogD (pH = 7.4): -2.175315
• Log P: 1.1962819
• Molar Refractivity: 62.46 cm^3
• Polarizability: 24.071909 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 161-162°C

DETAILS

Toronto Research Chemicals - F595725

An important metabolite of Benzene.

REFERENCES

• Muller, G., et al.: Anal. Hazard. Subst. Biol. Mater., 5, 143 (1997)