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4-Amino-2,5-Dichlorobenzenesulfonic Acid
CAS: 88-50-6 | C6H5Cl2NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-50-6
Molecular Formula:
C6H5Cl2NO3S
Molecular Mass:
242.08 g/mol
Names and Synonyms:
4-Amino-2,5-Dichlorobenzenesulfonic Acid
Benzenesulfonic acid, 4-amino-2,5-dichloro-
Sulfanilic acid, 2,5-dichloro-
4-Amino-2,5-dichlorobenzenesulfonic acid
2,5-Dichlorosulfanilic acid
2,5-Dichloroaniline-4-sulfonic acid
NSC 1128
NSC 6299
Identifiers:
SMILES:
Nc1cc(Cl)c(S(=O)(=O)O)cc1Cl
InChI:
InChI=1S/C6H5Cl2NO3S/c7-3-2-6(13(10,11)12)4(8)1-5(3)9/h1-2H,9H2,(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 | 242.08 g/mol | CAS Common Chemistry |
| 242.083 g/mol | RDKit | |
| 240.93671938 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=C(Cl)C(N)=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2NO3S/c7-3-2-6(13(10,11)12)4(8)1-5(3)9/h1-2H,9H2,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SJCTXIKOXTUQHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2,5-dichlorobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 1.8223000000000003 | RDKit |
| Molar Refractivity | 50.68900000000001 | RDKit |
