diethyl (4-methoxybenzoyl)phosphonate

• ChemBase ID: 85983
• Molecular Formular: C12H17O5P
• Molecular Mass: 272.234141
• Monoisotopic Mass: 272.08136027
• SMILES: P(=O)(C(=O)c1ccc(cc1)OC)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(=O)c1ccc(cc1)OC)OCC
• InChI: InChI=1S/C12H17O5P/c1-4-16-18(14,17-5-2)12(13)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3
• InChIKey: SDVRDVLYLCQGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (4-methoxybenzoyl)phosphonate
• IUPAC Traditional name: diethyl 4-methoxybenzoylphosphonate
• Synonyms: diethyl (4-methoxybenzoyl)phosphonate

Database IDs

• MDL Number: MFCD00099520
• PubChem SID: 162073099
• PubChem CID: 256398

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9737905
• LogD (pH = 7.4): 1.9737906
• Log P: 1.9737906
• Molar Refractivity: 67.8141 cm^3
• Polarizability: 26.831038 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true