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

• ChemBase ID: 95481
• Molecular Formular: C15H28F3O6P
• Molecular Mass: 392.3481906
• Monoisotopic Mass: 392.15755991
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OCCCCC)OCCCCC
• Canonical SMILES: CCCCCOP(=O)(OC(C(F)(F)F)C(=O)OCC)OCCCCC
• InChI: InChI=1S/C15H28F3O6P/c1-4-7-9-11-22-25(20,23-12-10-8-5-2)24-13(15(16,17)18)14(19)21-6-3/h13H,4-12H2,1-3H3
• InChIKey: ZBBGGSYBLPTBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[bis(pentyloxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 2-[(dipentyloxyphosphoryl)oxy]-3,3,3-trifluoropropanoate
• Synonyms: ethyl 2-{[di(pentyloxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate

Database IDs

• MDL Number: MFCD00379476
• PubChem SID: 162082130
• PubChem CID: 2779852

CALCULATED PROPERTIES

• Acid pKa: 13.48662
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7984514
• LogD (pH = 7.4): 4.7984514
• Log P: 4.7984514
• Molar Refractivity: 85.8457 cm^3
• Polarizability: 34.051876 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true