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Molecule
Trifloxysulfuron
CAS: 145099-21-4 · C14H14F3N5O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 145099-21-4
- Molecular Formula
- C14H14F3N5O6S
- Molecular Mass
- 437.36 g/mol
Identifiers
CAS Registry Number
145099-21-4
SMILES
COc1cc(OC)nc(N=C(O)NS(=O)(=O)c2ncccc2OCC(F)(F)F)n1
InChI Key
AIMMSOZBPYFASU-UHFFFAOYSA-N
InChI
InChI=1S/C14H14F3N5O6S/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)
Names and Synonyms
- Trifloxysulfuron Common Name
- 2-Pyridinesulfonamide, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(2,2,2-trifluoroethoxy)- Synonym
- N-[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinesulfonamide Synonym
- Trifloxysulfuron Synonym
- 1-(4,6-Dimethoxypyrimidin-2-yl)-3-[3-(2,2,2-trifluoroethoxy)-2-pyridylsulfonyl]urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.36 g/mol | CAS Common Chemistry |
| 437.3560000000001 g/mol | RDKit | |
| 437.356 g/mol | RDKit | |
| 437.349 g/mol | chempirical lib | |
| Canonical SMILES | 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/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=AIMMSOZBPYFASU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trifloxysulfuron | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 1.3538999999999997 | RDKit |
| 1.3539 | RDKit | |
| Molar Refractivity | 90.96830000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 437.061688828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 437.36 g/mol. Edit any field — others recompute live.
