titanium(4+) ion disulfate

• ChemBase ID: 111378
• Molecular Formular: O8S2Ti
• Molecular Mass: 239.9922
• Monoisotopic Mass: 239.85140526
• SMILES: [Ti+4].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ti+4]
• InChI: InChI=1S/2H2O4S.Ti/c2*1-5(2,3)4;/h2*(H2,1,2,3,4);/q;;+4/p-4
• InChIKey: HDUMBHAAKGUHAR-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: titanium(4+) ion disulfate
• IUPAC Traditional name: titanium(4+) ion disulfate
• Synonyms: TITANIUM SULFATE HYDRATE

Database IDs

• CAS Number: 1382-57-46
• PubChem SID: 162096727
• PubChem CID: 26188

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: true

PROPERTIES

Physical Property

• Melting Point: 28.25°C
• Boiling Point: 233.45°C