Back to Search
5-(Aminosulfonyl)-4-Chloro-2-Hydroxybenzoic Acid
CAS: 14556-98-0 | C7H6ClNO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14556-98-0
Molecular Formula:
C7H6ClNO5S
Molecular Mass:
251.65 g/mol
Names and Synonyms:
5-(Aminosulfonyl)-4-Chloro-2-Hydroxybenzoic Acid
Benzoic acid, 5-(aminosulfonyl)-4-chloro-2-hydroxy-
Salicylic acid, 4-chloro-5-sulfamoyl-
5-(Aminosulfonyl)-4-chloro-2-hydroxybenzoic acid
BE 1070
Identifiers:
SMILES:
NS(=O)(=O)c1cc(C(=O)O)c(O)cc1Cl
InChI:
InChI=1S/C7H6ClNO5S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2,10H,(H,11,12)(H2,9,13,14)
Key Properties
Melting Point
258-260 °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
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 | 251.65 g/mol | CAS Common Chemistry |
| 251.647 g/mol | RDKit | |
| 250.965520972 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=C(Cl)C=C1O)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO5S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2,10H,(H,11,12)(H2,9,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=FHNZKRYMWHCXME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 258-260 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-(Aminosulfonyl)-4-chloro-2-hydroxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 117.69000000000001 Ų | RDKit |
| LogP | 0.39120000000000027 | RDKit |
| Molar Refractivity | 51.44930000000001 | RDKit |
