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Molecule
Idra 21
CAS: 22503-72-6 · C8H9ClN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22503-72-6
- Molecular Formula
- C8H9ClN2O2S
- Molecular Mass
- 232.69 g/mol
Identifiers
CAS Registry Number
22503-72-6
SMILES
CC1Nc2ccc(Cl)cc2S(=O)(=O)N1
InChI Key
VZRNTCHTJRLTMU-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3
Names and Synonyms
- Idra 21 Common Name
- 2H-1,2,4-Benzothiadiazine, 7-chloro-3,4-dihydro-3-methyl-, 1,1-dioxide Synonym
- IDRA 21 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.69 g/mol | CAS Common Chemistry |
| 232.692 g/mol | RDKit | |
| 232.682 g/mol | chempirical lib | |
| Canonical SMILES | O=S1(=O)NC(NC2=CC=C(Cl)C=C21)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VZRNTCHTJRLTMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | IDRA 21 | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.2 Ų | RDKit |
| LogP | 1.3898 | RDKit |
| Molar Refractivity | 54.85820000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 232.007326208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 232.69 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClN2O2S.
