dimethyl [2-(dimethoxyphosphoryl)ethyl]phosphonate

• ChemBase ID: 75012
• Molecular Formular: C6H16O6P2
• Molecular Mass: 246.135162
• Monoisotopic Mass: 246.04221149
• SMILES: P(=O)(OC)(OC)CCP(=O)(OC)OC
• Canonical SMILES: COP(=O)(CCP(=O)(OC)OC)OC
• InChI: InChI=1S/C6H16O6P2/c1-9-13(7,10-2)5-6-14(8,11-3)12-4/h5-6H2,1-4H3
• InChIKey: YYZHSSQTEZXNGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [2-(dimethoxyphosphoryl)ethyl]phosphonate
• IUPAC Traditional name: dimethyl 2-(dimethoxyphosphoryl)ethylphosphonate
• Synonyms: Tetramethylethylenebisphosphonate

Database IDs

• CAS Number: 5927-50-4
• MDL Number: MFCD00043868
• PubChem SID: 162039930
• PubChem CID: 2773816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.49023542
• LogD (pH = 7.4): -0.49023542
• Log P: -0.49023542
• Molar Refractivity: 50.5638 cm^3
• Polarizability: 21.412443 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true