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Molecule
3-(Aminosulfonyl)-4-Chloro-5-Nitrobenzoic Acid
CAS: 22892-96-2 · C7H5ClN2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22892-96-2
- Molecular Formula
- C7H5ClN2O6S
- Molecular Mass
- 280.64 g/mol
Identifiers
CAS Registry Number
22892-96-2
SMILES
NS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1Cl
InChI Key
ACYLUAGCBGTEJF-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-(Aminosulfonyl)-4-Chloro-5-Nitrobenzoic Acid Systematic Name
- Benzoic acid, 3-(aminosulfonyl)-4-chloro-5-nitro- Synonym
- Benzoic acid, 4-chloro-3-nitro-5-sulfamoyl- Synonym
- 3-(Aminosulfonyl)-4-chloro-5-nitrobenzoic acid Synonym
- 4-Chloro-3-nitro-5-sulfamoylbenzoate acid Synonym
- 4-Chloro-3-nitro-5-sulfamoylbenzoic acid Synonym
- 4-Chloro-3-nitro-5-sulfamylbenzoic acid Synonym
- 5-Aminosulfonyl-4-chloro-3-nitrobenzoic acid Synonym
- 4-Chloro-3-nitro-5-sulfonamido-benzoic acid Synonym
- 2-Chloro-3-nitro-5-carboxy-benzenesulphonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.64 g/mol | CAS Common Chemistry |
| 280.645 g/mol | RDKit | |
| 280.635 g/mol | chempirical lib | |
| 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 |
| 140.6 Ų | RDKit | |
| LogP | 0.5938000000000005 | RDKit |
| 0.5938 | RDKit | |
| Molar Refractivity | 56.4389 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 279.95568456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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.
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MW = 280.64 g/mol. Edit any field — others recompute live.
