ethyl 2-(diphenylphosphoroso)acetate

• ChemBase ID: 75018
• Molecular Formular: C16H17O3P
• Molecular Mass: 288.278141
• Monoisotopic Mass: 288.09153103
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CP(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H17O3P/c1-2-19-16(17)13-20(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
• InChIKey: WYOVIIWQEUXLET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(diphenylphosphoroso)acetate
• IUPAC Traditional name: ethyl 2-(diphenylphosphoroso)acetate
• Synonyms: (Ethoxycarbonylmethyl)diphenylphosphine oxide

Database IDs

• MDL Number: MFCD00427206
• PubChem SID: 162039936
• PubChem CID: 796941

CALCULATED PROPERTIES

• Acid pKa: 10.512102
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9894958
• LogD (pH = 7.4): 2.9891653
• Log P: 2.9895
• Molar Refractivity: 78.8905 cm^3
• Polarizability: 31.465197 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true