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Molecule
4-Amino-3,5-Dichlorobenzenesulfonamide
CAS: 22134-75-4 · C6H6Cl2N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22134-75-4
- Molecular Formula
- C6H6Cl2N2O2S
- Molecular Mass
- 241.10 g/mol
Identifiers
CAS Registry Number
22134-75-4
SMILES
Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl
InChI Key
DVZMRTJKNJKEGV-UHFFFAOYSA-N
InChI
InChI=1S/C6H6Cl2N2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12)
Names and Synonyms
- 4-Amino-3,5-Dichlorobenzenesulfonamide Systematic Name
- Benzenesulfonamide, 4-amino-3,5-dichloro- Synonym
- Sulfanilamide, 3,5-dichloro- Synonym
- 4-Amino-3,5-dichlorobenzenesulfonamide Synonym
- 3,5-Dichlorosulfanilamide Synonym
- 3,5-Dichlorosulfanilimide Synonym
- NSC 62888 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.10 g/mol | CAS Common Chemistry |
| 241.099 g/mol | RDKit | |
| 241.086 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C1=CC(Cl)=C(N)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6Cl2N2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DVZMRTJKNJKEGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-205.5 °C | CAS Common Chemistry |
| Name | 4-Amino-3,5-dichlorobenzenesulfonamide | 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 | 86.18 Ų | RDKit |
| LogP | 1.2230000000000003 | RDKit |
| 1.223 | RDKit | |
| Molar Refractivity | 52.247600000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 239.952703792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 241.10 g/mol. Edit any field — others recompute live.
