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4-Chloro-3-Sulfamoylbenzoic Acid
CAS: 1205-30-7 | C7H6ClNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1205-30-7
Molecular Formula:
C7H6ClNO4S
Molecular Mass:
235.65 g/mol
Names and Synonyms:
4-Chloro-3-Sulfamoylbenzoic Acid
Benzoic acid, 3-(aminosulfonyl)-4-chloro-
Benzoic acid, 4-chloro-3-sulfamoyl-
3-(Aminosulfonyl)-4-chlorobenzoic acid
4-Chloro-5-sulfamoylbenzoic acid
3-Sulfamyl-4-chlorobenzoic acid
3-Sulfamoyl-4-chlorobenzoic acid
4-Chloro-3-sulfamoylbenzoic acid
4-Chloro-3-(aminosulfonyl)benzoic acid
Identifiers:
SMILES:
NS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChI:
InChI=1S/C7H6ClNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)
Key Properties
Melting Point
260.5-262.0 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 235.65 g/mol | CAS Common Chemistry |
| 235.648 g/mol | RDKit | |
| 234.970606352 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(Cl)C(=C1)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FHQAWINGVCDTTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260.5-262.0 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Chloro-3-sulfamoylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.46000000000001 Ų | RDKit |
| LogP | 0.6856000000000004 | RDKit |
| Molar Refractivity | 49.78450000000001 | RDKit |
