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Molecule
2,1,3-Benzoxadiazole-4-Sulfonyl Chloride
CAS: 114322-14-4 · C6H3ClN2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114322-14-4
- Molecular Formula
- C6H3ClN2O3S
- Molecular Mass
- 218.62 g/mol
Identifiers
CAS Registry Number
114322-14-4
SMILES
O=S(=O)(Cl)c1cccc2nonc12
InChI Key
SIYWVPMYOGMRDW-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClN2O3S/c7-13(10,11)5-3-1-2-4-6(5)9-12-8-4/h1-3H
Names and Synonyms
- 2,1,3-Benzoxadiazole-4-Sulfonyl Chloride Synonym
- 2,1,3-Benzoxadiazole-4-sulfonyl chloride Synonym
- 4-Benzofurazansulfonyl chloride Synonym
- Benzo[c]-1,2,5-oxadiazole-4-sulfonyl chloride Synonym
- Benzo[1,2,5]oxadiazole-4-sulfonyl chloride Synonym
- Benzo-2,1,3-oxadiazole-4-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.62 g/mol | CAS Common Chemistry |
| 218.621 g/mol | RDKit | |
| 219.619 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=CC2=NON=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2O3S/c7-13(10,11)5-3-1-2-4-6(5)9-12-8-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SIYWVPMYOGMRDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-80 °C @ Solvent: Benzene, Ligroine | CAS Common Chemistry |
| Name | 2,1,3-Benzoxadiazole-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 | 73.06 Ų | RDKit |
| LogP | 1.1503 | RDKit |
| Molar Refractivity | 44.84280000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.955290636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 218.62 g/mol. Edit any field — others recompute live.
