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Benzoic Acid, 4-Nitro-2-Sulfo-, Potassium Salt (1:1)
CAS: 5344-48-9 | C7H5KNO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5344-48-9
Molecular Formula:
C7H5KNO7S
Molecular Mass:
286.28 g/mol
Names and Synonyms:
Benzoic Acid, 4-Nitro-2-Sulfo-, Potassium Salt (1:1)
Benzoic acid, 4-nitro-2-sulfo-, potassium salt (1:1)
Benzoic acid, 4-nitro-2-sulfo-, monopotassium salt
5-Nitro-2-carboxybenzenesulfonic acid potassium salt
Identifiers:
SMILES:
O=C(O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O.[K]
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);
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 | 286.28 g/mol | CAS Common Chemistry |
| 286.282 g/mol | RDKit | |
| 285.94237918000005 g/mol | RDKit | |
| 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 |
| LogP | 0.15889999999999999 | RDKit |
| Molar Refractivity | 55.624300000000005 | RDKit |
