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

• ChemBase ID: 297212
• Molecular Formular: C9H9F6NO2S
• Molecular Mass: 309.2286792
• Monoisotopic Mass: 309.02581885
• SMILES: S(c1ccc(c(c1)F)CC(C(=O)O)N)(F)(F)(F)(F)F
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1F)S(F)(F)(F)(F)F)N
• InChI: InChI=1S/C9H9F6NO2S/c10-7-4-6(19(11,12,13,14)15)2-1-5(7)3-8(16)9(17)18/h1-2,4,8H,3,16H2,(H,17,18)
• InChIKey: PUSFGUGVVDWOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652512
• PubChem SID: 180682743
• PubChem CID: 66523521

CALCULATED PROPERTIES

• Acid pKa: 0.35134482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34808517
• LogD (pH = 7.4): 0.3423598
• Log P: 0.34813046
• Molar Refractivity: 58.0113 cm^3
• Polarizability: 21.545404 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%