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Molecule
Penoxsulam
CAS: 219714-96-2 · C16H14F5N5O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 219714-96-2
- Molecular Formula
- C16H14F5N5O5S
- Molecular Mass
- 483.38 g/mol
Identifiers
CAS Registry Number
219714-96-2
SMILES
COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
InChI Key
SYJGKVOENHZYMQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)
Names and Synonyms
- Penoxsulam Common Name
- Benzenesulfonamide, 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)- Synonym
- 2-(2,2-Difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide Synonym
- Penoxsulam Synonym
- Granite Synonym
- DASH 001 Synonym
- Ricer 240SC Synonym
- Granite SC Synonym
- Grasp Synonym
- Grasp (benzenesulfonamide) Synonym
- Grasp EC Synonym
- Clipper Synonym
- Clipper (benzenesulfonamide) Synonym
- Clipper 20OD Synonym
- Ricer Synonym
- Granite (herbicide) Synonym
- Viper Synonym
- Rainbow 25OD Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 483.38 g/mol | CAS Common Chemistry |
| 483.3750000000001 g/mol | RDKit | |
| 483.375 g/mol | RDKit | |
| 484.376 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC=1N=C2C(OC)=CN=C(OC)N2N1)C=3C(OCC(F)F)=CC=CC3C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=SYJGKVOENHZYMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223-224 °C | CAS Common Chemistry |
| Name | Penoxsulam | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 116.94 Ų | RDKit |
| LogP | 2.6050000000000004 | RDKit |
| 2.605 | RDKit | |
| 2.4 | chempirical lib | |
| Molar Refractivity | 97.63750000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| Exact Mass | 483.063580648 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.
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MW = 483.38 g/mol. Edit any field — others recompute live.
