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Molecule
Triflusulfuron-Methyl
CAS: 126535-15-7 · C17H19F3N6O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 126535-15-7
- Molecular Formula
- C17H19F3N6O6S
- Molecular Mass
- 492.44 g/mol
Identifiers
CAS Registry Number
126535-15-7
SMILES
COC(=O)c1cccc(C)c1S(=O)(=O)NC(O)=Nc1nc(OCC(F)(F)F)nc(N(C)C)n1
InChI Key
IMEVJVISCHQJRM-UHFFFAOYSA-N
InChI
InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)
Names and Synonyms
- Triflusulfuron-Methyl Common Name
- Benzoic acid, 2-[[[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]carbonyl]amino]sulfonyl]-3-methyl-, methyl ester Synonym
- DPX 66037 Synonym
- Safari Synonym
- Triflusulfuron-methyl Synonym
- Upbeet Synonym
- Safari (herbicide) Synonym
- Caribou (herbicide) Synonym
- Caribou Synonym
- Kari-Maks Fluid Synonym
- Kari-Max Fluid Synonym
- Kari-Max Synonym
- Kari-Maks Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.44 g/mol | CAS Common Chemistry |
| 492.4360000000002 g/mol | RDKit | |
| 492.436 g/mol | RDKit | |
| 492.429 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)N(C)C)OCC(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) | CAS Common Chemistry |
| InChI Key | InChIKey=IMEVJVISCHQJRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triflusulfuron-methyl | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 156.2 Ų | RDKit |
| LogP | 1.4977199999999997 | RDKit |
| 1.4977 | RDKit | |
| 1.39 | chempirical lib | |
| Molar Refractivity | 108.26780000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 492.1038879880001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 492.44 g/mol. Edit any field — others recompute live.
