ethyl 2-[(dimethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate

• ChemBase ID: 95479
• Molecular Formular: C7H12F3O6P
• Molecular Mass: 280.1355506
• Monoisotopic Mass: 280.03235939
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OC)OC
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)OP(=O)(OC)OC
• InChI: InChI=1S/C7H12F3O6P/c1-4-15-6(11)5(7(8,9)10)16-17(12,13-2)14-3/h5H,4H2,1-3H3
• InChIKey: LHHMIKHXDBIEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(dimethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 2-[(dimethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate
• Synonyms: ethyl 2-[(dimethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate

Database IDs

• MDL Number: MFCD00446349
• PubChem SID: 162082128
• PubChem CID: 2779851

CALCULATED PROPERTIES

• Acid pKa: 13.486628
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2615162
• LogD (pH = 7.4): 1.2615159
• Log P: 1.2615162
• Molar Refractivity: 48.8965 cm^3
• Polarizability: 19.807924 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true