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4-Amino-2-Chloro-5-Hydroxybenzenesulfonamide
CAS: 41606-65-9 | C6H7ClN2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41606-65-9
Molecular Formula:
C6H7ClN2O3S
Molecular Mass:
222.65 g/mol
Names and Synonyms:
4-Amino-2-Chloro-5-Hydroxybenzenesulfonamide
Benzenesulfonamide, 4-amino-2-chloro-5-hydroxy-
1-Phenol-3-sulfonamide, 6-amino-4-chloro-
4-Amino-2-chloro-5-hydroxybenzenesulfonamide
2-Aminophenol-4-chloro-5-sulfonamide
2-Amino-4-chloro-5-sulfamoylphenol
Identifiers:
SMILES:
Nc1cc(Cl)c(S(N)(=O)=O)cc1O
InChI:
InChI=1S/C6H7ClN2O3S/c7-3-1-4(8)5(10)2-6(3)13(9,11)12/h1-2,10H,8H2,(H2,9,11,12)
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 | 222.65 g/mol | CAS Common Chemistry |
| 222.653 g/mol | RDKit | |
| 221.986590764 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C=1C=C(O)C(N)=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H7ClN2O3S/c7-3-1-4(8)5(10)2-6(3)13(9,11)12/h1-2,10H,8H2,(H2,9,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WUDOEWHXJCBYJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2-chloro-5-hydroxybenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.41000000000001 Ų | RDKit |
| LogP | 0.2752000000000003 | RDKit |
| Molar Refractivity | 48.90240000000001 | RDKit |
