ethyl 2-{[bis(propan-2-yloxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate

• ChemBase ID: 95492
• Molecular Formular: C11H20F3O6P
• Molecular Mass: 336.2418706
• Monoisotopic Mass: 336.09495965
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OC(C)C)OC(C)C
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)OP(=O)(OC(C)C)OC(C)C
• InChI: InChI=1S/C11H20F3O6P/c1-6-17-10(15)9(11(12,13)14)20-21(16,18-7(2)3)19-8(4)5/h7-9H,6H2,1-5H3
• InChIKey: WCEFHHYPRXXMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[bis(propan-2-yloxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 2-[(diisopropoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate
• Synonyms: ethyl 2-[(diisopropoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate

Database IDs

• MDL Number: MFCD00566141
• PubChem SID: 162082141
• PubChem CID: 610019

CALCULATED PROPERTIES

• Acid pKa: 13.486612
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8082821
• LogD (pH = 7.4): 2.808282
• Log P: 2.8082821
• Molar Refractivity: 67.2313 cm^3
• Polarizability: 26.881502 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true