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4-Carboxybenzenesulfonamide
CAS: 138-41-0 | C7H7NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138-41-0
Molecular Formula:
C7H7NO4S
Molecular Mass:
201.20 g/mol
Names and Synonyms:
4-Carboxybenzenesulfonamide
Benzoic acid, 4-(aminosulfonyl)-
Benzoic acid, p-sulfamoyl-
Benzoic acid, p-sulfamyl-
4-(Aminosulfonyl)benzoic acid
Benzoic acid p-sulfamide
p-Carboxybenzenesulfonamide
Carzenide
Dirnate
p-Sulfamoylbenzoic acid
p-Sulfamylbenzoic acid
p-Sulfonamidobenzoic acid
4-Carboxybenzenesulfonamide
p-Aminobenzoic acid sulfamide
4-Sulfamoylbenzoic acid
NSC 22976
NSC 683540
p-Aminosulfonylbenzoic acid
Identifiers:
SMILES:
NS(=O)(=O)c1ccc(C(=O)O)cc1
InChI:
InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
Key Properties
Melting Point
290.5 °C (decomp)
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 | 201.20 g/mol | CAS Common Chemistry |
| 201.20299999999997 g/mol | RDKit | |
| 201.009578704 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UCAGLBKTLXCODC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 290.5 °C (decomp) | CAS Common Chemistry |
| Name | 4-Carboxybenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 0.03219999999999995 | RDKit |
| Molar Refractivity | 44.77450000000001 | RDKit |
