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2,1,3-Benzothiadiazole-4-Sulfonyl Chloride
CAS: 73713-79-8 | C6H3ClN2O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73713-79-8
Molecular Formula:
C6H3ClN2O2S2
Molecular Mass:
234.69 g/mol
Names and Synonyms:
2,1,3-Benzothiadiazole-4-Sulfonyl Chloride
2,1,3-Benzothiadiazole-4-sulfonyl chloride
Benzo[c]-1,2,5-thiadiazole-4-sulfonyl chloride
4-Chlorosulfonyl-2,1,3-benzothiadiazole
2λ4δ2-2,1,3-Benzothiadiazole-4-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1cccc2nsnc12
InChI:
InChI=1S/C6H3ClN2O2S2/c7-13(10,11)5-3-1-2-4-6(5)9-12-8-4/h1-3H
Key Properties
Melting Point
163-165 °C @ Solvent: Benzene, Ligroine
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 | 234.69 g/mol | CAS Common Chemistry |
| 234.68900000000002 g/mol | RDKit | |
| 233.932447016 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=CC2=NSN=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2O2S2/c7-13(10,11)5-3-1-2-4-6(5)9-12-8-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CXAICGCTHOWKPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-165 °C @ Solvent: Benzene, Ligroine | CAS Common Chemistry |
| Name | 2,1,3-Benzothiadiazole-4-sulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.92 Ų | RDKit |
| LogP | 1.6188 | RDKit |
| Molar Refractivity | 50.453800000000015 | RDKit |
