(acetyloxy)phosphonic acid

• ChemBase ID: 2608
• Molecular Formular: C2H5O5P
• Molecular Mass: 140.031861
• Monoisotopic Mass: 139.98745989
• SMILES: CC(=O)OP(=O)(O)O
• Canonical SMILES: CC(=O)OP(=O)(O)O
• InChI: InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)
• InChIKey: LIPOUNRJVLNBCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)phosphonic acid
• IUPAC Traditional name: acetylphosphate
• Synonyms: Acetylphosphate

Database IDs

• PubChem SID: 46505844; 160966057
• PubChem CID: 186

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2407073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3149335
• LogD (pH = 7.4): -4.3853493
• Log P: -0.87721086
• Molar Refractivity: 23.8034 cm^3
• Polarizability: 9.847922 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.92
• LOG S: -0.9
• Solubility (Water): 1.78e+01 g/l

DETAILS

DrugBank - DB02897

Drug information: experimental