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Molecule
Prosulfuron
CAS: 94125-34-5 · C15H16F3N5O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94125-34-5
- Molecular Formula
- C15H16F3N5O4S
- Molecular Mass
- 419.39 g/mol
Identifiers
CAS Registry Number
94125-34-5
SMILES
COc1nc(C)nc(=NC(O)=NS(=O)(=O)c2ccccc2CCC(F)(F)F)[nH]1
InChI Key
LTUNNEGNEKBSEH-UHFFFAOYSA-N
InChI
InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)
Names and Synonyms
- Prosulfuron Synonym
- Benzenesulfonamide, N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]-2-(3,3,3-trifluoropropyl)- Synonym
- N-[[(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]-2-(3,3,3-trifluoropropyl)benzenesulfonamide Synonym
- CGA 152005 Synonym
- N-(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)-N′-[2-(3,3,3-trifluoroprop-1-yl)benzenesulfonyl]urea Synonym
- Prosulfuron Synonym
- Peak 57WG Synonym
- Peak Synonym
- Pik Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.39 g/mol | CAS Common Chemistry |
| 419.3850000000001 g/mol | RDKit | |
| 419.385 g/mol | RDKit | |
| 419.378 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=NC(=NC(=N1)C)OC)NS(=O)(=O)C=2C=CC=CC2CCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=LTUNNEGNEKBSEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C (decomp) | CAS Common Chemistry |
| Name | Prosulfuron | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 129.89 Ų | RDKit |
| LogP | 1.8202199999999995 | RDKit |
| 1.8202 | RDKit | |
| 1.85 | chempirical lib | |
| Molar Refractivity | 91.30230000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 419.08750965200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 419.39 g/mol. Edit any field — others recompute live.
