(2S)-3-fluoro-2-(phosphonooxy)propanoic acid

• ChemBase ID: 2815
• Molecular Formular: C3H6FO6P
• Molecular Mass: 188.0483042
• Monoisotopic Mass: 187.98860276
• SMILES: OC(=O)[C@@H](CF)OP(=O)(O)O
• Canonical SMILES: FC[C@H](C(=O)O)OP(=O)(O)O
• InChI: InChI=1S/C3H6FO6P/c4-1-2(3(5)6)10-11(7,8)9/h2H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
• InChIKey: BNOCDEBUFVJMQI-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-fluoro-2-(phosphonooxy)propanoic acid
• IUPAC Traditional name: (2S)-3-fluoro-2-(phosphonooxy)propanoic acid
• Synonyms: 3-Fluoro-2-(Phosphonooxy)Propanoic Acid

Database IDs

• PubChem SID: 160966263; 46504883
• PubChem CID: 46936578

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.4961184
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.233843
• LogD (pH = 7.4): -8.096686
• Log P: -0.7512137
• Molar Refractivity: 29.5643 cm^3
• Polarizability: 12.209944 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.63
• LOG S: -1.32
• Solubility (Water): 9.02e+00 g/l

DETAILS

DrugBank - DB03113

Drug information: experimental