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Molecule
Diclosulam
CAS: 145701-21-9 · C13H10Cl2FN5O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 145701-21-9
- Molecular Formula
- C13H10Cl2FN5O3S
- Molecular Mass
- 406.23 g/mol
Identifiers
CAS Registry Number
145701-21-9
SMILES
CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12
InChI Key
QNXAVFXEJCPCJO-UHFFFAOYSA-N
InChI
InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3
Names and Synonyms
- Diclosulam Synonym
- [1,2,4]Triazolo[1,5-c]pyrimidine-2-sulfonamide, N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro- Synonym
- N-(2,6-Dichlorophenyl)-5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide Synonym
- XDE 564 Synonym
- Diclosulam Synonym
- Strongarm Synonym
- Spider (herbicide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.23 g/mol | CAS Common Chemistry |
| 406.2260000000001 g/mol | RDKit | |
| 406.226 g/mol | RDKit | |
| 406.213 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC=1C(Cl)=CC=CC1Cl)C=2N=C3C=C(F)N=C(OCC)N3N2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QNXAVFXEJCPCJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diclosulam | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 98.48 Ų | RDKit |
| LogP | 2.7697000000000003 | RDKit |
| 2.7697 | RDKit | |
| Molar Refractivity | 89.1795 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 404.98654376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
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MW = 406.23 g/mol. Edit any field — others recompute live.
