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Molecule
Potassium P-Nitrophenyl Sulfate
CAS: 6217-68-1 · C6H5KNO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6217-68-1
- Molecular Formula
- C6H5KNO6S
- Molecular Mass
- 258.27 g/mol
Identifiers
CAS Registry Number
6217-68-1
SMILES
O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1.[K]
InChI Key
WXDJXGAGFWEHIC-UHFFFAOYSA-N
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);
Names and Synonyms
- Potassium P-Nitrophenyl Sulfate Synonym
- Sulfuric acid, mono(4-nitrophenyl) ester, potassium salt (1:1) Synonym
- Phenol, p-nitro-, hydrogen sulfate (ester), potassium salt Synonym
- Sulfuric acid, mono(4-nitrophenyl) ester, potassium salt Synonym
- Phenol, p-nitro-, hydrogen sulfate, potassium salt Synonym
- Potassium 4-nitrophenyl sulfate Synonym
- Potassium p-nitrophenyl sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.27 g/mol | CAS Common Chemistry |
| 258.272 g/mol | RDKit | |
| 259.273 g/mol | chempirical lib | |
| 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 |
| 0.3956 | RDKit | |
| Molar Refractivity | 51.02700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 257.94746456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 258.27 g/mol. Edit any field — others recompute live.
