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Molecule
Sodium Methyl Sulfate
CAS: 512-42-5 · CH4NaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 512-42-5
- Molecular Formula
- CH4NaO4S
- Molecular Mass
- 135.10 g/mol
Identifiers
CAS Registry Number
512-42-5
SMILES
COS(=O)(=O)O.[Na]
InChI Key
VJWFFRAUKLEPHS-UHFFFAOYSA-N
InChI
InChI=1S/CH4O4S.Na/c1-5-6(2,3)4;/h1H3,(H,2,3,4);
Names and Synonyms
- Sodium Methyl Sulfate Common Name
- Sulfuric acid, monomethyl ester, sodium salt (1:1) Synonym
- Sulfuric acid, monomethyl ester, sodium salt Synonym
- Methyl sodium sulfate Synonym
- Sodium methyl sulfate Synonym
- Sodium monomethylsulfate Synonym
- Methyl sulfate sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.10 g/mol | CAS Common Chemistry |
| 135.09599999999998 g/mol | RDKit | |
| 135.096 g/mol | RDKit | |
| 136.097 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)OC | CAS Common Chemistry |
| InChI | InChI=1S/CH4O4S.Na/c1-5-6(2,3)4;/h1H3,(H,2,3,4); | CAS Common Chemistry |
| InChI Key | InChIKey=VJWFFRAUKLEPHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium methyl sulfate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | -0.9451999999999998 | RDKit |
| -0.9452 | RDKit | |
| Molar Refractivity | 24.311599999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 134.972798888 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
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140
120
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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 = 135.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula CH4NaO4S.
