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Molecule
Sodium Methanesulfonate
CAS: 2386-57-4 · CH4NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2386-57-4
- Molecular Formula
- CH4NaO3S
- Molecular Mass
- 119.10 g/mol
Identifiers
CAS Registry Number
2386-57-4
SMILES
CS(=O)(=O)O.[Na]
InChI Key
DWNWZFAKFWMPTI-UHFFFAOYSA-N
InChI
InChI=1S/CH4O3S.Na/c1-5(2,3)4;/h1H3,(H,2,3,4);
Names and Synonyms
- Sodium Methanesulfonate Common Name
- Methanesulfonic acid, sodium salt (1:1) Synonym
- Methanesulfonic acid, sodium salt Synonym
- Sodium methanesulfonate Synonym
- Sodium methylsulfonate Synonym
- Sodium mesylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.10 g/mol | CAS Common Chemistry |
| 119.097 g/mol | RDKit | |
| 120.098 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/CH4O3S.Na/c1-5(2,3)4;/h1H3,(H,2,3,4); | CAS Common Chemistry |
| InChI Key | InChIKey=DWNWZFAKFWMPTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 345 °C | CAS Common Chemistry |
| Name | Sodium methanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | -0.8767999999999998 | RDKit |
| -0.8768 | RDKit | |
| Molar Refractivity | 23.226599999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 118.97788426800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 119.10 g/mol. Edit any field — others recompute live.
