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Molecule
Methanesulfonic Acid, 1,1,1-Trifluoro-, Calcium Salt (2:1)
CAS: 55120-75-7 · CHCaF3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55120-75-7
- Molecular Formula
- CHCaF3O3S
- Molecular Mass
- 190.16 g/mol
Identifiers
CAS Registry Number
55120-75-7
SMILES
O=S(=O)(O)C(F)(F)F.[Ca]
InChI Key
CFSYYJNGCPTQRE-UHFFFAOYSA-N
InChI
InChI=1S/CHF3O3S.Ca/c2-1(3,4)8(5,6)7;/h(H,5,6,7);
Names and Synonyms
- Methanesulfonic Acid, 1,1,1-Trifluoro-, Calcium Salt (2:1) Systematic Name
- Methanesulfonic acid, 1,1,1-trifluoro-, calcium salt (2:1) Synonym
- Methanesulfonic acid, trifluoro-, calcium salt Synonym
- Calcium bis(trifluoromethanesulfonate) Synonym
- Calcium trifluoromethanesulfonate Synonym
- Calcium triflate Synonym
- Calcium trifluoromethanesulfonate (1:2) Synonym
- Calcium ditriflate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.16 g/mol | CAS Common Chemistry |
| 190.15499999999997 g/mol | RDKit | |
| 190.155 g/mol | RDKit | |
| 192.164 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=S(=O)(O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/CHF3O3S.Ca/c2-1(3,4)8(5,6)7;/h(H,5,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=CFSYYJNGCPTQRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 350 °C | CAS Common Chemistry |
| Name | Methanesulfonic acid, 1,1,1-trifluoro-, calcium salt (2:1) | 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 | 0.013200000000000156 | RDKit |
| 0.0132 | RDKit | |
| Molar Refractivity | 23.3576 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 189.92244053200002 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 = 190.16 g/mol. Edit any field — others recompute live.
