disodium oxozirconiumbis(ylium) disulfate

• ChemBase ID: 108279
• Molecular Formular: Na2O9S2Zr
• Molecular Mass: 345.32814
• Monoisotopic Mass: 343.78261614
• SMILES: [Na+].[Na+].O=[Zr+2].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Zr+2]=O.[Na+].[Na+]
• InChI: InChI=1S/2Na.2H2O4S.O.Zr/c;;2*1-5(2,3)4;;/h;;2*(H2,1,2,3,4);;/q2*+1;;;;+2/p-4
• InChIKey: WPHDGHITMACHAL-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium oxozirconiumbis(ylium) disulfate
• IUPAC Traditional name: dipotassium oxozirconiumbis(ylium) disulfate
• Synonyms: SODIUM ZIRCONYL SULFATE

Database IDs

• CAS Number: 11105-03-6
• PubChem SID: 162094029
• PubChem CID: 168200

CALCULATED PROPERTIES

• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: -3.034349
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.569452
• LogD (pH = 7.4): -5.594027
• Log P: -0.841552
• Molar Refractivity: 11.5274 cm^3
• Polarizability: 6.037845 Å^3

DETAILS

MP Biomedicals - 05206767

MP Biomedicals Rare Chemical collection