dimethyl (4-methoxybenzoyl)phosphonate

• ChemBase ID: 74980
• Molecular Formular: C10H13O5P
• Molecular Mass: 244.180981
• Monoisotopic Mass: 244.05006015
• SMILES: P(=O)(OC)(C(=O)c1ccc(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)P(=O)(OC)OC
• InChI: InChI=1S/C10H13O5P/c1-13-9-6-4-8(5-7-9)10(11)16(12,14-2)15-3/h4-7H,1-3H3
• InChIKey: TYYKVIUTXZKDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl (4-methoxybenzoyl)phosphonate
• IUPAC Traditional name: dimethyl 4-methoxybenzoylphosphonate
• Synonyms: Dimethyl (4-methoxyphenyloxomethyl)phosphonate; Dimethyl (4-methoxybenzoyl)phosphonate

Database IDs

• MDL Number: MFCD00800267
• PubChem SID: 162039898
• PubChem CID: 298016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2742224
• LogD (pH = 7.4): 1.2742224
• Log P: 1.2742224
• Molar Refractivity: 58.3169 cm^3
• Polarizability: 23.179905 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true