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Molecule
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
Identifiers
CAS Registry Number
74222-97-2
SMILES
COC(=O)c1ccccc1S(=O)(=O)NC(O)=Nc1nc(C)cc(C)n1
InChI Key
ZDXMLEQEMNLCQG-UHFFFAOYSA-N
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)
Names and Synonyms
- Sulfometuron Methyl Synonym
- Benzoic acid, 2-[[[[(4,6-dimethyl-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-, methyl ester Synonym
- DPX 5648 Synonym
- Oust Synonym
- Sulfometuron-methyl Synonym
- Sulfomethuron-methyl Synonym
- SMM Synonym
- Curavial Synonym
- Oust XP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.38 g/mol | CAS Common Chemistry |
| 364.3830000000001 g/mol | RDKit | |
| 364.383 g/mol | RDKit | |
| 364.376 g/mol | chempirical lib | |
| 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 |
| 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 |
| 1.404 | RDKit | |
| Molar Refractivity | 89.33280000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 364.08414061200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 364.38 g/mol. Edit any field — others recompute live.
