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5-(Aminosulfonyl)-2-Chlorobenzoic Acid
CAS: 97-04-1 | C7H6ClNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-04-1
Molecular Formula:
C7H6ClNO4S
Molecular Mass:
235.65 g/mol
Names and Synonyms:
5-(Aminosulfonyl)-2-Chlorobenzoic Acid
Benzoic acid, 5-(aminosulfonyl)-2-chloro-
Benzoic acid, 2-chloro-5-sulfamoyl-
5-(Aminosulfonyl)-2-chlorobenzoic acid
2-Chloro-5-sulfamoylbenzoic acid
2-Chloro-5-aminosulfonylbenzoic acid
Identifiers:
SMILES:
NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChI:
InChI=1S/C7H6ClNO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)(H2,9,12,13)
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 | 235.65 g/mol | CAS Common Chemistry |
| 235.64799999999997 g/mol | RDKit | |
| 234.970606352 g/mol | RDKit | |
| 235.648 g/mol | RDKit | |
| 235.638 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1Cl)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)(H2,9,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LWDSANAOYPHQAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Aminosulfonyl)-2-chlorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| 3 | chempirical lib | |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.46000000000001 Ų | RDKit |
| 97.46 Ų | RDKit | |
| 129.46 Ų | chempirical lib | |
| LogP | 0.6856000000000002 | RDKit |
| 0.6856 | RDKit | |
| 1.01 | chempirical lib | |
| Molar Refractivity | 49.7845 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
Related Molecules
Other compounds with formula C7H6ClNO4S
