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Molecule
Sodium Trifluoromethanesulfinate
CAS: 2926-29-6 · CHF3NaO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2926-29-6
- Molecular Formula
- CHF3NaO2S
- Molecular Mass
- 157.07 g/mol
Identifiers
CAS Registry Number
2926-29-6
SMILES
O=S(O)C(F)(F)F.[Na]
InChI Key
FGANOFJJPMSZCK-UHFFFAOYSA-N
InChI
InChI=1S/CHF3O2S.Na/c2-1(3,4)7(5)6;/h(H,5,6);
Names and Synonyms
- Sodium Trifluoromethanesulfinate Synonym
- Methanesulfinic acid, 1,1,1-trifluoro-, sodium salt (1:1) Synonym
- Methanesulfinic acid, trifluoro-, sodium salt Synonym
- Sodium trifluoromethanesulfinate Synonym
- Sodium trifluoromethylsulfinate Synonym
- Sodium triflinate Synonym
- Langlois reagent Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.07 g/mol | CAS Common Chemistry |
| 157.068 g/mol | RDKit | |
| 158.069 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_trifluoromethanesulfinate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/CHF3O2S.Na/c2-1(3,4)7(5)6;/h(H,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=FGANOFJJPMSZCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanesulfinic acid, 1,1,1-trifluoro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.3471 | RDKit |
| Molar Refractivity | 22.5802 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 156.954704212 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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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 = 157.07 g/mol. Edit any field — others recompute live.
