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Molecule
Methanesulfonic Acid, 1,1,1-Trifluoro-, Iron(2+) Salt (2:1)
CAS: 59163-91-6 · CHF3FeO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59163-91-6
- Molecular Formula
- CHF3FeO3S
- Molecular Mass
- 205.92 g/mol
Identifiers
CAS Registry Number
59163-91-6
SMILES
O=S(=O)(O)C(F)(F)F.[Fe]
InChI Key
QZLVALRWETVYSE-UHFFFAOYSA-N
InChI
InChI=1S/CHF3O3S.Fe/c2-1(3,4)8(5,6)7;/h(H,5,6,7);
Names and Synonyms
- Methanesulfonic Acid, 1,1,1-Trifluoro-, Iron(2+) Salt (2:1) Synonym
- Methanesulfonic acid, 1,1,1-trifluoro-, iron(2+) salt (2:1) Synonym
- Methanesulfonic acid, trifluoro-, iron(2+) salt Synonym
- Iron(2+) trifluoromethanesulfonate Synonym
- Iron ditriflate Synonym
- Iron(II) triflate Synonym
- Iron(2+) triflate Synonym
- Iron bis(trifluoromethanesulfonate) Synonym
- Iron(II) trifluoromethanesulfonate Synonym
- Ferrous triflate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.92 g/mol | CAS Common Chemistry |
| 205.92199999999997 g/mol | RDKit | |
| 205.922 g/mol | RDKit | |
| 207.931 g/mol | chempirical lib | |
| Canonical SMILES | [Fe].O=S(=O)(O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/CHF3O3S.Fe/c2-1(3,4)8(5,6)7;/h(H,5,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=QZLVALRWETVYSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanesulfonic acid, 1,1,1-trifluoro-, iron(2+) 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 | 0.3915000000000002 | 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 | 205.894787052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 205.92 g/mol. Edit any field — others recompute live.
