discandium(3+) ion octahydrate trisulfate

• ChemBase ID: 303680
• Molecular Formular: H16O20S3Sc2
• Molecular Mass: 522.22186
• Monoisotopic Mass: 521.85152971
• SMILES: O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Sc+3].[Sc+3]
• Canonical SMILES: [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].O.O.O.O.O.O.O.O.[Sc+3].[Sc+3]
• InChI: InChI=1S/3H2O4S.8H2O.2Sc/c3*1-5(2,3)4;;;;;;;;;;/h3*(H2,1,2,3,4);8*1H2;;/q;;;;;;;;;;;2*+3/p-6
• InChIKey: KWFPHDQBGRYWBM-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: discandium(3+) ion octahydrate trisulfate
• IUPAC Traditional name: discandium(3+) ion octahydrate trisulfate
• Synonyms: Scandium(III) sulfate hexahydrate, REacton®; 硫酸钪(III)六水合物, REacton®

Database IDs

• CAS Number: 13465-61-7
• EC Number: 236-702-0
• MDL Number: MFCD00149855
• Merck Index: 148392

CALCULATED PROPERTIES

• 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
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Freely soluble in water
• Apperance: Crystalline

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 是

Product Information

• Purity: 99.9% (REO)