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5-(Aminosulfonyl)-2,4-Dichlorobenzoic Acid
CAS: 2736-23-4 | C7H5Cl2NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2736-23-4
Molecular Formula:
C7H5Cl2NO4S
Molecular Mass:
270.09 g/mol
Names and Synonyms:
5-(Aminosulfonyl)-2,4-Dichlorobenzoic Acid
Benzoic acid, 5-(aminosulfonyl)-2,4-dichloro-
Benzoic acid, 2,4-dichloro-5-sulfamoyl-
5-(Aminosulfonyl)-2,4-dichlorobenzoic acid
2,4-Dichloro-5-sulfamoylbenzoic acid
3-Sulfamoyl-4,6-dichlorobenzoic acid
5-Carboxy-2,4-dichlorobenzenesulfonamide
5-Aminosulfonyl-2,4-dichlorobenzoic acid
Identifiers:
SMILES:
NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChI:
InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
Key Properties
Melting Point
233-235 °C
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 | 270.09 g/mol | CAS Common Chemistry |
| 270.09299999999996 g/mol | RDKit | |
| 268.93163400000003 g/mol | RDKit | |
| 270.093 g/mol | RDKit | |
| 270.08 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=C(C(Cl)=CC1Cl)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZSHHRBYVHTVRFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233-235 °C | CAS Common Chemistry |
| Name | 5-(Aminosulfonyl)-2,4-dichlorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.3390000000000006 | RDKit |
| 1.339 | RDKit | |
| 1.58 | chempirical lib | |
| Molar Refractivity | 54.794500000000006 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
Related Molecules
Other compounds with formula C7H5Cl2NO4S
