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Molecule
2,1,3-Benzothiadiazole-4-Sulfonyl Chloride
CAS: 73713-79-8 · C6H3ClN2O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73713-79-8
- Molecular Formula
- C6H3ClN2O2S2
- Molecular Mass
- 234.69 g/mol
Identifiers
CAS Registry Number
73713-79-8
SMILES
O=S(=O)(Cl)c1cccc2nsnc12
InChI Key
CXAICGCTHOWKPP-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClN2O2S2/c7-13(10,11)5-3-1-2-4-6(5)9-12-8-4/h1-3H
Names and Synonyms
- 2,1,3-Benzothiadiazole-4-Sulfonyl Chloride Synonym
- 2,1,3-Benzothiadiazole-4-sulfonyl chloride Synonym
- Benzo[c]-1,2,5-thiadiazole-4-sulfonyl chloride Synonym
- 4-Chlorosulfonyl-2,1,3-benzothiadiazole Synonym
- 2λ4δ2-2,1,3-Benzothiadiazole-4-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.69 g/mol | CAS Common Chemistry |
| 234.68900000000002 g/mol | RDKit | |
| 234.689 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.932447016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 234.69 g/mol. Edit any field — others recompute live.
