iron(3+) ion sodium (phosphonatooxy)phosphonate

• ChemBase ID: 112799
• Molecular Formular: FeNaO7P2
• Molecular Mass: 252.778092
• Monoisotopic Mass: 252.83663238
• SMILES: [Na+].[Fe+3].[O-]P(=O)([O-])OP(=O)([O-])[O-]
• Canonical SMILES: [O-]P(=O)(OP(=O)([O-])[O-])[O-].[Na+].[Fe+3]
• InChI: InChI=1S/Fe.Na.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q+3;+1;/p-4
• InChIKey: XWQGIDJIEPIQBD-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion sodium (phosphonatooxy)phosphonate
• IUPAC Traditional name: ferric iron potassium diphosphate
• Synonyms: FERRIC SODIUM PYROPHOSPHATE

Database IDs

• CAS Number: 10045-87-1
• PubChem SID: 162097564
• PubChem CID: 24862

CALCULATED PROPERTIES

• Acid pKa: 1.7026764
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.945248
• LogD (pH = 7.4): -6.9029593
• Log P: -1.4419023
• Molar Refractivity: 21.038 cm^3
• Polarizability: 10.301113 Å^3
• Polar Surface Area: 135.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225896

MP Biomedicals Rare Chemical collection