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

• ChemBase ID: 95488
• Molecular Formular: C14H26F3O6P
• Molecular Mass: 378.3216106
• Monoisotopic Mass: 378.14190984
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OC)(OCCCCC)OCCCCC
• Canonical SMILES: CCCCCOP(=O)(OC(C(F)(F)F)C(=O)OC)OCCCCC
• InChI: InChI=1S/C14H26F3O6P/c1-4-6-8-10-21-24(19,22-11-9-7-5-2)23-12(13(18)20-3)14(15,16)17/h12H,4-11H2,1-3H3
• InChIKey: DGKXSNXZFMGDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00566152
• PubChem SID: 162082137
• PubChem CID: 2779862

CALCULATED PROPERTIES

• Acid pKa: 13.486888
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4416437
• LogD (pH = 7.4): 4.441643
• Log P: 4.4416437
• Molar Refractivity: 81.0971 cm^3
• Polarizability: 32.252747 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true