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Molecule
Sulfuric Acid, Monomethyl Ester, Potassium Salt (1:1)
CAS: 562-54-9 · CH4KO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 562-54-9
- Molecular Formula
- CH4KO4S
- Molecular Mass
- 151.20 g/mol
Identifiers
CAS Registry Number
562-54-9
SMILES
COS(=O)(=O)O.[K]
InChI Key
QSGKLHYFBNRKBE-UHFFFAOYSA-N
InChI
InChI=1S/CH4O4S.K/c1-5-6(2,3)4;/h1H3,(H,2,3,4);
Names and Synonyms
- Sulfuric Acid, Monomethyl Ester, Potassium Salt (1:1) Synonym
- Sulfuric acid, monomethyl ester, potassium salt (1:1) Synonym
- Sulfuric acid, monomethyl ester, potassium salt Synonym
- Methyl potassium sulfate Synonym
- Potassium methyl sulfate Synonym
- Potassium monomethylsulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.20 g/mol | CAS Common Chemistry |
| 151.20399999999998 g/mol | RDKit | |
| 151.204 g/mol | RDKit | |
| 152.205 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=S(=O)(O)OC | CAS Common Chemistry |
| InChI | InChI=1S/CH4O4S.K/c1-5-6(2,3)4;/h1H3,(H,2,3,4); | CAS Common Chemistry |
| InChI Key | InChIKey=QSGKLHYFBNRKBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sulfuric acid, monomethyl ester, potassium salt (1:1) | 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 | 150.946736288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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 |
|---|
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 = 151.20 g/mol. Edit any field — others recompute live.
