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Dipotassium 2-Hydroxy-5-Nitrophenyl Sulfate
CAS: 14528-64-4 | C6H5K2NO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14528-64-4
Molecular Formula:
C6H5K2NO7S
Molecular Mass:
313.37 g/mol
Names and Synonyms:
Dipotassium 2-Hydroxy-5-Nitrophenyl Sulfate
1,2-Benzenediol, 4-nitro-, 2-(hydrogen sulfate), dipotassium salt
Pyrocatechol, 4-nitro-, 2-(hydrogen sulfate), dipotassium salt
Potassium, (2-hydroxy-4-nitrophenoxy)-, hydrogen sulfate, potassium salt
Pyrocatechol, 4-nitro-, potassium deriv., 2-(hydrogen sulfate), potassium salt
Dipotassium 2-hydroxy-5-nitrophenyl sulfate
Dipotassium nitrocatechol sulfate
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)O)c1.[K].[K]
InChI:
InChI=1S/C6H5NO7S.2K/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13;;/h1-3,8H,(H,11,12,13);;
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 | 313.37 g/mol | CAS Common Chemistry |
| 313.36899999999997 g/mol | RDKit | |
| 312.9060858600001 g/mol | RDKit | |
| Canonical SMILES | [K].O=N(=O)C1=CC=C(O)C(OS(=O)(=O)O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO7S.2K/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13;;/h1-3,8H,(H,11,12,13);; | CAS Common Chemistry |
| InChI Key | InChIKey=FRSZMHGEAYKGOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dipotassium 2-hydroxy-5-nitrophenyl sulfate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.97000000000001 Ų | RDKit |
| LogP | -0.2796000000000001 | RDKit |
| Molar Refractivity | 58.445800000000006 | RDKit |
