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Molecule
Benzoic Acid, 4-Nitro-2-Sulfo-, Potassium Salt (1:1)
CAS: 5344-48-9 · C7H5KNO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5344-48-9
- Molecular Formula
- C7H5KNO7S
- Molecular Mass
- 286.28 g/mol
Identifiers
CAS Registry Number
5344-48-9
SMILES
O=C(O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O.[K]
InChI Key
LDDPHQAIEFBCTC-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO7S.K/c9-7(10)5-2-1-4(8(11)12)3-6(5)16(13,14)15;/h1-3H,(H,9,10)(H,13,14,15);
Names and Synonyms
- Benzoic Acid, 4-Nitro-2-Sulfo-, Potassium Salt (1:1) Synonym
- Benzoic acid, 4-nitro-2-sulfo-, potassium salt (1:1) Synonym
- Benzoic acid, 4-nitro-2-sulfo-, monopotassium salt Synonym
- 5-Nitro-2-carboxybenzenesulfonic acid potassium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.28 g/mol | CAS Common Chemistry |
| 286.282 g/mol | RDKit | |
| 287.283 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(O)C1=CC=C(C=C1S(=O)(=O)O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO7S.K/c9-7(10)5-2-1-4(8(11)12)3-6(5)16(13,14)15;/h1-3H,(H,9,10)(H,13,14,15); | CAS Common Chemistry |
| InChI Key | InChIKey=LDDPHQAIEFBCTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-nitro-2-sulfo-, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 134.80999999999997 Ų | RDKit |
| 134.81 Ų | RDKit | |
| LogP | 0.15889999999999999 | RDKit |
| 0.1589 | RDKit | |
| Molar Refractivity | 55.624300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 285.94237918000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 286.28 g/mol. Edit any field — others recompute live.
