2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid

• ChemBase ID: 297208
• Molecular Formular: C9H10F5NO2S
• Molecular Mass: 291.238216
• Monoisotopic Mass: 291.03524067
• SMILES: S(c1ccc(cc1)CC(C(=O)O)N)(F)(F)(F)(F)F
• Canonical SMILES: NC(C(=O)O)Cc1ccc(cc1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C9H10F5NO2S/c10-18(11,12,13,14)7-3-1-6(2-4-7)5-8(15)9(16)17/h1-4,8H,5,15H2,(H,16,17)
• InChIKey: AOHKRFDNEZJUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[4-(pentafluoro-λ^6-sulfanyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[4-(pentafluoro-λ^6-sulfanyl)phenyl]propanoic acid
• Synonyms: 4-Pentafluorothio-DL-phenylalanine

Database IDs

• MDL Number: MFCD16652449
• PubChem SID: 180682739
• PubChem CID: 66523517

CALCULATED PROPERTIES

• Acid pKa: 0.7577637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20863566
• LogD (pH = 7.4): 0.20413654
• Log P: 0.2086623
• Molar Refractivity: 57.7949 cm^3
• Polarizability: 21.601488 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%