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Molecule
Flazasulfuron
CAS: 104040-78-0 · C13H12F3N5O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104040-78-0
- Molecular Formula
- C13H12F3N5O5S
- Molecular Mass
- 407.33 g/mol
Identifiers
CAS Registry Number
104040-78-0
SMILES
COc1cc(OC)nc(N=C(O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1
InChI Key
HWATZEJQIXKWQS-UHFFFAOYSA-N
InChI
InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)
Names and Synonyms
- Flazasulfuron Common Name
- 2-Pyridinesulfonamide, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(trifluoromethyl)- Synonym
- N-[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(trifluoromethyl)-2-pyridinesulfonamide Synonym
- SL 160 Synonym
- OK 1166 Synonym
- Shibagen Synonym
- Flazasulfuron Synonym
- Katana Synonym
- Chikara Synonym
- 1-(4,6-Dimethoxypyrimidin-2-yl)-3-(3-trifluoromethyl-2-pyridylsulfonyl)urea Synonym
- Shibagen DF Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 407.33 g/mol | CAS Common Chemistry |
| 407.33000000000004 g/mol | RDKit | |
| 407.323 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Flazasulfuron | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)(=O)C2=NC=CC=C2C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=HWATZEJQIXKWQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | Flazasulfuron | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 135.89 Ų | RDKit |
| LogP | 1.4315999999999998 | RDKit |
| 1.4316 | RDKit | |
| Molar Refractivity | 84.42030000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 407.051124144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 407.33 g/mol. Edit any field — others recompute live.
