osmium(3+) ion pentaamine tritrifluoromethanesulfonate

• ChemBase ID: 149828
• Molecular Formular: C3H15F9N5O9OsS3
• Molecular Mass: 722.5899288
• Monoisotopic Mass: 723.95029907
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].N.N.N.N.N.[Os+3]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.N.N.N.N.N.[Os+3]
• InChI: InChI=1S/3CHF3O3S.5H3N.Os/c3*2-1(3,4)8(5,6)7;;;;;;/h3*(H,5,6,7);5*1H3;/q;;;;;;;;+3/p-3
• InChIKey: HWGAHFXMBKZTPE-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: osmium(3+) ion pentaamine tritrifluoromethanesulfonate
• IUPAC Traditional name: osmium(3+) ion pentaamine tritriflate
• Synonyms: Pentaammine(trifluoromethanesulfonato)osmium(III) trifluoromethanesulfonate; Pentaammine(trifluoromethanesulfonato)osmium(III) triflate; 五氨合(三氟甲磺酸根)锇(III)三氟甲磺酸

Database IDs

• CAS Number: 83781-30-0
• MDL Number: MFCD00216600
• PubChem SID: 162243990; 24867104
• PubChem CID: 10919649

CALCULATED PROPERTIES

• Acid pKa: -3.4301212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2283616
• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• Molar Refractivity: 15.8602 cm^3
• Polarizability: 7.460577 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: ~276 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: [CF3SO3Os(NH3)5](O3SCF3)2

DETAILS

Sigma Aldrich - 432873

Packaging
500 mg in glass bottle
Application
Useful for the dearomatization of anilines,1 and the stereoselective synthesis of cyclohexanediones by osmium(II)-promoted Michael additions to phenols.2 Precursor to Fischer carbyne complexes.3