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Potassium Peroxymonosulfate Sulfate (K5[Hso3(O2)][So3(O2)](Hso4)2)
CAS: 70693-62-8 | H2KO14S3-4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70693-62-8
Molecular Formula:
H2KO14S3-4
Molecular Mass:
361.30 g/mol
Names and Synonyms:
Potassium Peroxymonosulfate Sulfate (K5[Hso3(O2)][So3(O2)](Hso4)2)
Potassium peroxymonosulfate sulfate (K5[HSO3(O2)][SO3(O2)](HSO4)2)
Potassium peroxymonosulfate sulfate (K5H3(SO3(O2))2(SO4)2)
Identifiers:
SMILES:
O=S(=O)(O)O.O=S(=O)([O-])O[O-].O=S(=O)([O-])O[O-].[K]
InChI:
InChI=1S/K.2H2O5S.H2O4S/c;2*1-5-6(2,3)4;1-5(2,3)4/h;2*1H,(H,2,3,4);(H2,1,2,3,4)/p-4
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.30 g/mol | CAS Common Chemistry |
| 361.30100000000004 g/mol | RDKit | |
| 360.82656874363994 g/mol | RDKit | |
| Canonical SMILES | [K].O=S(=O)([O-])O.O=S(=O)([O-])O[O-].O=S(=O)([O-])OO | CAS Common Chemistry |
| InChI | InChI=1S/K.2H2O5S.H2O4S/c;2*1-5-6(2,3)4;1-5(2,3)4/h;2*1H,(H,2,3,4);(H2,1,2,3,4)/p-4 | CAS Common Chemistry |
| InChI Key | InChIKey=HHAYIEXWEQUUHT-UHFFFAOYSA-J | CAS Common Chemistry |
| Name | Potassium peroxymonosulfate sulfate (K5[HSO3(O2)][SO3(O2)](HSO4)2) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 253.57999999999998 Ų | RDKit |
| LogP | -5.5565999999999995 | RDKit |
| Molar Refractivity | 41.4958 | RDKit |
