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Molecule
Dipotassium 2-Hydroxy-5-Nitrophenyl Sulfate
CAS: 14528-64-4 · C6H5K2NO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14528-64-4
- Molecular Formula
- C6H5K2NO7S
- Molecular Mass
- 313.37 g/mol
Identifiers
CAS Registry Number
14528-64-4
SMILES
O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)O)c1.[K].[K]
InChI Key
FRSZMHGEAYKGOQ-UHFFFAOYSA-N
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);;
Names and Synonyms
- Dipotassium 2-Hydroxy-5-Nitrophenyl Sulfate Synonym
- 1,2-Benzenediol, 4-nitro-, 2-(hydrogen sulfate), dipotassium salt Synonym
- Pyrocatechol, 4-nitro-, 2-(hydrogen sulfate), dipotassium salt Synonym
- Potassium, (2-hydroxy-4-nitrophenoxy)-, hydrogen sulfate, potassium salt Synonym
- Pyrocatechol, 4-nitro-, potassium deriv., 2-(hydrogen sulfate), potassium salt Synonym
- Dipotassium 2-hydroxy-5-nitrophenyl sulfate Synonym
- Dipotassium nitrocatechol sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.37 g/mol | CAS Common Chemistry |
| 313.36899999999997 g/mol | RDKit | |
| 313.369 g/mol | RDKit | |
| 315.378 g/mol | chempirical lib | |
| 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 |
| 126.97 Ų | RDKit | |
| LogP | -0.2796000000000001 | RDKit |
| -0.2796 | RDKit | |
| Molar Refractivity | 58.445800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 312.9060858600001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 313.37 g/mol. Edit any field — others recompute live.
