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3-(Aminosulfonyl)-4-Chloro-5-Nitrobenzoic Acid
CAS: 22892-96-2 | C7H5ClN2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22892-96-2
Molecular Formula:
C7H5ClN2O6S
Molecular Mass:
280.64 g/mol
Names and Synonyms:
3-(Aminosulfonyl)-4-Chloro-5-Nitrobenzoic Acid
Benzoic acid, 3-(aminosulfonyl)-4-chloro-5-nitro-
Benzoic acid, 4-chloro-3-nitro-5-sulfamoyl-
3-(Aminosulfonyl)-4-chloro-5-nitrobenzoic acid
4-Chloro-3-nitro-5-sulfamoylbenzoate acid
4-Chloro-3-nitro-5-sulfamoylbenzoic acid
4-Chloro-3-nitro-5-sulfamylbenzoic acid
5-Aminosulfonyl-4-chloro-3-nitrobenzoic acid
4-Chloro-3-nitro-5-sulfonamido-benzoic acid
2-Chloro-3-nitro-5-carboxy-benzenesulphonamide
Identifiers:
SMILES:
NS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1Cl
InChI:
InChI=1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16)
Key Properties
Melting Point
235-236.5 °C (decomp) @ Solvent: Water
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 | 280.64 g/mol | CAS Common Chemistry |
| 280.645 g/mol | RDKit | |
| 279.95568456 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C(Cl)=C(C1)S(=O)(=O)N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ACYLUAGCBGTEJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235-236.5 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 3-(Aminosulfonyl)-4-chloro-5-nitrobenzoic acid | 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 | 140.60000000000002 Ų | RDKit |
| LogP | 0.5938000000000005 | RDKit |
| Molar Refractivity | 56.4389 | RDKit |
