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Molecule
Scandium(Iii) Trifluoromethanesulfonate
CAS: 144026-79-9 · CHF3O3SSc
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144026-79-9
- Molecular Formula
- CHF3O3SSc
- Molecular Mass
- 195.03 g/mol
Identifiers
CAS Registry Number
144026-79-9
SMILES
O=S(=O)(O)C(F)(F)F.[Sc]
InChI Key
QUJLPICXDXFRSN-UHFFFAOYSA-N
InChI
InChI=1S/CHF3O3S.Sc/c2-1(3,4)8(5,6)7;/h(H,5,6,7);
Names and Synonyms
- Scandium(Iii) Trifluoromethanesulfonate Common Name
- Sc(otf)3 Synonym
- Methanesulfonic acid, 1,1,1-trifluoro-, scandium(3+) salt (3:1) Synonym
- Methanesulfonic acid, trifluoro-, scandium(3+) salt Synonym
- Scandium(III) trifluoromethanesulfonate Synonym
- Scandium triflate Synonym
- Scandium tris(trifluoromethanesulfonate) Synonym
- Scandium trifluoromethanesulfonate Synonym
- Scandium(3+) triflate Synonym
- Trifluoromethanesulfonic acid scandium(3+) salt Synonym
- Scandium(III) triflate Synonym
- Scandium triflate Sc(OTf)3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.03 g/mol | CAS Common Chemistry |
| 195.03299999999996 g/mol | RDKit | |
| 195.033 g/mol | RDKit | |
| 198.05 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Scandium(III)_trifluoromethanesulfonate | CAS Common Chemistry |
| Canonical SMILES | [Sc].O=S(=O)(O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/CHF3O3S.Sc/c2-1(3,4)8(5,6)7;/h(H,5,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=QUJLPICXDXFRSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9 °C | CAS Common Chemistry |
| Name | Scandium triflate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.3915000000000002 | RDKit |
| 0.3915 | RDKit | |
| Molar Refractivity | 17.603600000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 194.915761452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 195.03 g/mol. Edit any field — others recompute live.
