gadolinium(3+) ion tritrifluoromethanesulfonate

• ChemBase ID: 151301
• Molecular Formular: C3F9GdO9S3
• Molecular Mass: 604.4573288
• Monoisotopic Mass: 604.78017656
• 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-].[Gd+3]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.[Gd+3]
• InChI: InChI=1S/3CHF3O3S.Gd/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3
• InChIKey: DYOBTPTUHDTANY-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: gadolinium(3+) ion tritrifluoromethanesulfonate
• IUPAC Traditional name: gadolinium(3+) ion tritriflate
• Synonyms: Tris(trifluoromethanesulfonato)gadolinium; Gadolinium(III) triflate; Gadolinium(III) trifluoromethanesulfonate; Gadolinium(III) trifluoromethanesulfonate hydrate; 三氟甲烷磺酸钆(III); 三氟甲磺酸钆(III); 三氟甲烷磺酸钆(III)

Database IDs

• CAS Number: 52093-29-5
• MDL Number: MFCD00192189
• PubChem SID: 162245457; 24866617
• PubChem CID: 11114694

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CF3SO3)3Gd

DETAILS

Sigma Aldrich - 425176

Application
A water-tolerant Lewis acid used in the Aldol reaction of silyl enol ethers with aldehydes.1
Packaging
5 g in glass bottle

REFERENCES

• Used as a water tolerant Lewis Acid.Journal of Organic Chemistry,59, 3590-3596 (1994).