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

• ChemBase ID: 297158
• Molecular Formular: C9H10F5NO2S
• Molecular Mass: 291.238216
• Monoisotopic Mass: 291.03524067
• SMILES: S(c1cccc(c1)CC(C(=O)O)N)(F)(F)(F)(F)F
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)S(F)(F)(F)(F)F)N
• InChI: InChI=1S/C9H10F5NO2S/c10-18(11,12,13,14)7-3-1-2-6(4-7)5-8(15)9(16)17/h1-4,8H,5,15H2,(H,16,17)
• InChIKey: VZQSFTLJODGXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652445
• PubChem SID: 180682689
• PubChem CID: 66523497

CALCULATED PROPERTIES

• Acid pKa: 0.7562193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20863426
• LogD (pH = 7.4): 0.20449486
• Log P: 0.20865776
• Molar Refractivity: 57.7949 cm^3
• Polarizability: 21.60152 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%