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52093-29-5 molecular structure
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gadolinium(3+) ion tritrifluoromethanesulfonate

ChemBase ID: 151301
Molecular Formular: C3F9GdO9S3
Molecular Mass: 604.4573288
Monoisotopic Mass: 604.78017656
SMILES and InChIs

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

Cite this record

CBID:151301 http://www.chembase.cn/molecule-151301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
52093-29-5
MDL Number
MFCD00192189
PubChem SID
24866617
162245457
PubChem CID
11114694

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11114694 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.4301212  H Acceptors
H Donor LogD (pH = 5.5) -1.2283616 
LogD (pH = 7.4) -1.2283617  Log P 1.1480371 
Molar Refractivity 15.8602 cm3 Polarizability 7.460577 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
(CF3SO3)3Gd expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 425176 external link
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

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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