Back to Search
Molecule
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
Identifiers
CAS Registry Number
138-41-0
SMILES
NS(=O)(=O)c1ccc(C(=O)O)cc1
InChI Key
UCAGLBKTLXCODC-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Carboxybenzenesulfonamide Synonym
- Benzoic acid, 4-(aminosulfonyl)- Synonym
- Benzoic acid, p-sulfamoyl- Synonym
- Benzoic acid, p-sulfamyl- Synonym
- 4-(Aminosulfonyl)benzoic acid Synonym
- Benzoic acid p-sulfamide Synonym
- p-Carboxybenzenesulfonamide Synonym
- Carzenide Synonym
- Dirnate Synonym
- p-Sulfamoylbenzoic acid Synonym
- p-Sulfamylbenzoic acid Synonym
- p-Sulfonamidobenzoic acid Synonym
- 4-Carboxybenzenesulfonamide Synonym
- p-Aminobenzoic acid sulfamide Synonym
- 4-Sulfamoylbenzoic acid Synonym
- NSC 22976 Synonym
- NSC 683540 Synonym
- p-Aminosulfonylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.20 g/mol | CAS Common Chemistry |
| 201.20299999999997 g/mol | RDKit | |
| 201.203 g/mol | RDKit | |
| 201.196 g/mol | chempirical lib | |
| 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 |
| 97.46 Ų | RDKit | |
| LogP | 0.03219999999999995 | RDKit |
| 0.0322 | RDKit | |
| Molar Refractivity | 44.77450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 201.009578704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 201.20 g/mol. Edit any field — others recompute live.
