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Potassium P-Nitrophenyl Sulfate
CAS: 6217-68-1 | C6H5KNO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6217-68-1
Molecular Formula:
C6H5KNO6S
Molecular Mass:
258.27 g/mol
Names and Synonyms:
Potassium P-Nitrophenyl Sulfate
Sulfuric acid, mono(4-nitrophenyl) ester, potassium salt (1:1)
Phenol, p-nitro-, hydrogen sulfate (ester), potassium salt
Sulfuric acid, mono(4-nitrophenyl) ester, potassium salt
Phenol, p-nitro-, hydrogen sulfate, potassium salt
Potassium 4-nitrophenyl sulfate
Potassium p-nitrophenyl sulfate
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1.[K]
InChI:
InChI=1S/C6H5NO6S.K/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;/h1-4H,(H,10,11,12);
Key Properties
Melting Point
250-253 °C
CAS Common Chemistry
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 | 258.27 g/mol | CAS Common Chemistry |
| 258.272 g/mol | RDKit | |
| 257.94746456 g/mol | RDKit | |
| Canonical SMILES | [K].O=N(=O)C1=CC=C(OS(=O)(=O)O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO6S.K/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;/h1-4H,(H,10,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=WXDJXGAGFWEHIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250-253 °C | CAS Common Chemistry |
| Name | Potassium p-nitrophenyl sulfate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.74 Ų | RDKit |
| LogP | 0.39559999999999995 | RDKit |
| Molar Refractivity | 51.02700000000001 | RDKit |
