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Sulfometuron Methyl
CAS: 74222-97-2 | C15H16N4O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74222-97-2
Molecular Formula:
C15H16N4O5S
Molecular Mass:
364.38 g/mol
Names and Synonyms:
Sulfometuron Methyl
Benzoic acid, 2-[[[[(4,6-dimethyl-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-, methyl ester
DPX 5648
Oust
Sulfometuron-methyl
Sulfomethuron-methyl
SMM
Curavial
Oust XP
Identifiers:
SMILES:
COC(=O)c1ccccc1S(=O)(=O)NC(O)=Nc1nc(C)cc(C)n1
InChI:
InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
Key Properties
Melting Point
204 °C
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 | 364.38 g/mol | CAS Common Chemistry |
| 364.3830000000001 g/mol | RDKit | |
| 364.08414061200006 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sulfometuron_methyl | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1S(=O)(=O)NC(=O)NC=2N=C(C=C(N2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21) | CAS Common Chemistry |
| InChI Key | InChIKey=ZDXMLEQEMNLCQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | Sulfometuron-methyl | CAS Common Chemistry |
| Sulfometuron methyl | CAS Common Chemistry | |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 130.84 Ų | RDKit |
| LogP | 1.40404 | RDKit |
| Molar Refractivity | 89.33280000000003 | RDKit |
