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Trifloxysulfuron-Sodium
CAS: 199119-58-9 | C14H14F3N5NaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
199119-58-9
Molecular Formula:
C14H14F3N5NaO6S
Molecular Mass:
460.35 g/mol
Names and Synonyms:
Trifloxysulfuron-Sodium
2-Pyridinesulfonamide, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(2,2,2-trifluoroethoxy)-, sodium salt (1:1)
2-Pyridinesulfonamide, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(2,2,2-trifluoroethoxy)-, monosodium salt
Trifloxysulfuron-sodium
CGA 362622
Envoke
Monument
NOJ 120
Trifloxysulfuron sodium salt
Sodium trifloxysulfuron
Identifiers:
SMILES:
COc1cc(OC)nc(N=C(O)NS(=O)(=O)c2ncccc2OCC(F)(F)F)n1.[Na]
InChI:
InChI=1S/C14H14F3N5O6S.Na/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17;/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.35 g/mol | CAS Common Chemistry |
| 460.3460000000001 g/mol | RDKit | |
| 460.051458108 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)(=O)C2=NC=CC=C2OCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H14F3N5O6S.Na/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17;/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23); | CAS Common Chemistry |
| InChI Key | InChIKey=WUIQUAIOZQKMOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trifloxysulfuron-sodium | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 145.12 Ų | RDKit |
| LogP | 0.9730999999999996 | RDKit |
| Molar Refractivity | 96.72230000000005 | RDKit |
