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3-Amino-5-Chloro-2-Hydroxybenzenesulfonic Acid
CAS: 88-23-3 | C6H6ClNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-23-3
Molecular Formula:
C6H6ClNO4S
Molecular Mass:
223.64 g/mol
Names and Synonyms:
3-Amino-5-Chloro-2-Hydroxybenzenesulfonic Acid
Benzenesulfonic acid, 3-amino-5-chloro-2-hydroxy-
Metanilic acid, 5-chloro-2-hydroxy-
1-Phenol-2-sulfonic acid, 6-amino-4-chloro-
3-Amino-5-chloro-2-hydroxybenzenesulfonic acid
6-Amino-4-chloro-1-phenol-2-sulfonic acid
2-Amino-4-chlorophenol-6-sulfonic acid
2-Hydroxy-3-amino-5-chlorobenzenesulfonic acid
2-Amino-4-chloro-6-sulfophenol
4-Chloro-2-aminophenol-6-sulfonic acid
5-Chloro-2-hydroxymetanilic acid
1-Amino-5-chloro-2-hydroxy-3-benzenesulfonic acid
6-Amino-4-chlorophenol-2-sulfonic acid
NSC 7539
3-Amino-5-chloro-2-hydroxybenzene-1-sulfonic acid
Identifiers:
SMILES:
Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChI:
InChI=1S/C6H6ClNO4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,8H2,(H,10,11,12)
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 | 223.64 g/mol | CAS Common Chemistry |
| 223.637 g/mol | RDKit | |
| 222.970606352 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=C(Cl)C=C(N)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,8H2,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YCTAOQGPWNTYJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid | 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 | 100.62 Ų | RDKit |
| LogP | 0.8745 | RDKit |
| Molar Refractivity | 47.34380000000001 | RDKit |
