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Clorsulon
CAS: 60200-06-8 | C8H8Cl3N3O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60200-06-8
- Molecular Formula
- C8H8Cl3N3O4S2
- Molecular Mass
- 380.66 g/mol
Identifiers
CAS Registry Number
60200-06-8
SMILES
Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChI Key
QOVTVIYTBRHADL-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18)
Names and Synonyms
- Clorsulon Synonym
- 1,3-Benzenedisulfonamide, 4-amino-6-(1,2,2-trichloroethenyl)- Synonym
- 1,3-Benzenedisulfonamide, 4-amino-6-(trichloroethenyl)- Synonym
- 4-Amino-6-(1,2,2-trichloroethenyl)-1,3-benzenedisulfonamide Synonym
- 4-Amino-6-(trichloroethenyl)-1,3-benzenedisulfonamide Synonym
- L 631529 Synonym
- MK 401 Synonym
- Clorsulon Synonym
- Curatrem Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.66 g/mol | CAS Common Chemistry |
| 380.66200000000015 g/mol | RDKit | |
| 380.662 g/mol | RDKit | |
| 380.639 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C=1C=C(C(=CC1N)C(Cl)=C(Cl)Cl)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=QOVTVIYTBRHADL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C | CAS Common Chemistry |
| Name | Clorsulon | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 146.34 Ų | RDKit |
| LogP | 0.9060999999999999 | RDKit |
| 0.9061 | RDKit | |
| Molar Refractivity | 78.0798 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 378.90218077599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C8H8Cl3N3O4S2.
