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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 Weight:
103.098 g/mol
Names and Synonyms:
Sodium Methanesulfinate
Methanesulfinic acid, sodium salt (1:1)
Methanesulfinic acid, sodium salt
Sodium methanesulfinate
Sodium methylsulfinate
Identifiers:
SMILES:
CS(=O)O.[Na]
InChI:
InChI=1S/CH4O2S.Na/c1-4(2)3;/h1H3,(H,2,3);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.098 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.98296964800001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.5428999999999999 | RDKit |
| molecular_mass | 103.10 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=S(O)C None | Legacy Database |
| cas-inchi | InChI=1S/CH4O2S.Na/c1-4(2)3;/h1H3,(H,2,3); None | Legacy Database |
| cas-inchi-key | InChIKey=RHDUOFVTCTUTFX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Sodium methanesulfinate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.449199999999994 | RDKit |
