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Flucarbazone-Sodium
CAS: 181274-17-9 | C12H11F3N4NaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
181274-17-9
Molecular Formula:
C12H11F3N4NaO6S
Molecular Mass:
419.29 g/mol
Names and Synonyms:
Flucarbazone-Sodium
1H-1,2,4-Triazole-1-carboxamide, 4,5-dihydro-3-methoxy-4-methyl-5-oxo-N-[[2-(trifluoromethoxy)phenyl]sulfonyl]-, sodium salt (1:1)
1H-1,2,4-Triazole-1-carboxamide, 4,5-dihydro-3-methoxy-4-methyl-5-oxo-N-[[2-(trifluoromethoxy)phenyl]sulfonyl]-, sodium salt
Flucarbazone-sodium
MKH 6562
SJO 0498
BAY-MKH 6562
Everest
Identifiers:
SMILES:
COc1nn(C(O)=NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C.[Na]
InChI:
InChI=1S/C12H11F3N4O6S.Na/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15;/h3-6H,1-2H3,(H,17,20);
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 | 419.29 g/mol | CAS Common Chemistry |
| 419.29300000000006 g/mol | RDKit | |
| 419.024909012 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(NS(=O)(=O)C=1C=CC=CC1OC(F)(F)F)N2N=C(OC)N(C2=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H11F3N4O6S.Na/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15;/h3-6H,1-2H3,(H,17,20); | CAS Common Chemistry |
| InChI Key | InChIKey=KKCLIBMLUMCTMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Flucarbazone-sodium | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 125.01000000000002 Ų | RDKit |
| LogP | 0.2591999999999999 | RDKit |
| Molar Refractivity | 85.54660000000004 | RDKit |
