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Molecule
Triasulfuron
CAS: 82097-50-5 · C14H16ClN5O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82097-50-5
- Molecular Formula
- C14H16ClN5O5S
- Molecular Mass
- 401.83 g/mol
Identifiers
CAS Registry Number
82097-50-5
SMILES
COc1nc(C)nc(=NC(O)=NS(=O)(=O)c2ccccc2OCCCl)[nH]1
InChI Key
XOPFESVZMSQIKC-UHFFFAOYSA-N
InChI
InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)
Names and Synonyms
- Triasulfuron Synonym
- Benzenesulfonamide, 2-(2-chloroethoxy)-N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]- Synonym
- 2-(2-Chloroethoxy)-N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]benzenesulfonamide Synonym
- CGA 131036 Synonym
- Logran Synonym
- Triasulfuron Synonym
- Amber Synonym
- Amber (insecticide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.83 g/mol | CAS Common Chemistry |
| 401.8320000000001 g/mol | RDKit | |
| 401.832 g/mol | RDKit | |
| 401.822 g/mol | chempirical lib | |
| Boiling Point | 150-260 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=NC(=NC(=N1)C)OC)NS(=O)(=O)C=2C=CC=CC2OCCCl | CAS Common Chemistry |
| Density | 1.05-1.10 g/cm3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=XOPFESVZMSQIKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186 °C | CAS Common Chemistry |
| Name | Triasulfuron | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 139.12 Ų | RDKit |
| LogP | 0.9429199999999998 | RDKit |
| 0.9429 | RDKit | |
| 0.87 | chempirical lib | |
| Molar Refractivity | 93.14130000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 401.056067292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 401.83 g/mol. Edit any field — others recompute live.
