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Molecule
Sodium Methanesulfinate
CAS: 20277-69-4 · CH4NaO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20277-69-4
- Molecular Formula
- CH4NaO2S
- Molecular Mass
- 103.10 g/mol
Identifiers
CAS Registry Number
20277-69-4
SMILES
CS(=O)O.[Na]
InChI Key
RHDUOFVTCTUTFX-UHFFFAOYSA-N
InChI
InChI=1S/CH4O2S.Na/c1-4(2)3;/h1H3,(H,2,3);
Names and Synonyms
- Sodium Methanesulfinate Synonym
- Methanesulfinic acid, sodium salt (1:1) Synonym
- Methanesulfinic acid, sodium salt Synonym
- Sodium methanesulfinate Synonym
- Sodium methylsulfinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.10 g/mol | CAS Common Chemistry |
| 103.098 g/mol | RDKit | |
| 104.099 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(O)C | CAS Common Chemistry |
| InChI | InChI=1S/CH4O2S.Na/c1-4(2)3;/h1H3,(H,2,3); | CAS Common Chemistry |
| InChI Key | InChIKey=RHDUOFVTCTUTFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium methanesulfinate | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | -0.5428999999999999 | RDKit |
| -0.5429 | RDKit | |
| Molar Refractivity | 22.449199999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 102.98296964800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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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Quick conversion
MW = 103.10 g/mol. Edit any field — others recompute live.
