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Prosulfuron
CAS: 94125-34-5 | C15H16F3N5O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94125-34-5
Molecular Formula:
C15H16F3N5O4S
Molecular Mass:
419.39 g/mol
Names and Synonyms:
Prosulfuron
Benzenesulfonamide, N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]-2-(3,3,3-trifluoropropyl)-
N-[[(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]-2-(3,3,3-trifluoropropyl)benzenesulfonamide
CGA 152005
N-(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)-N′-[2-(3,3,3-trifluoroprop-1-yl)benzenesulfonyl]urea
Prosulfuron
Peak 57WG
Peak
Pik
Identifiers:
SMILES:
COc1nc(C)nc(=NC(O)=NS(=O)(=O)c2ccccc2CCC(F)(F)F)[nH]1
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)
Key Properties
Melting Point
155 °C (decomp)
CAS Common Chemistry
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 | 419.39 g/mol | CAS Common Chemistry |
| 419.3850000000001 g/mol | RDKit | |
| 419.08750965200005 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 91.30230000000005 | RDKit |
