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Molecule
Metsulfuron-Methyl
CAS: 74223-64-6 · C14H15N5O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74223-64-6
- Molecular Formula
- C14H15N5O6S
- Molecular Mass
- 381.37 g/mol
Identifiers
CAS Registry Number
74223-64-6
SMILES
COC(=O)c1ccccc1S(=O)(=O)N=C(O)N=c1nc(C)nc(OC)[nH]1
InChI Key
RSMUVYRMZCOLBH-UHFFFAOYSA-N
InChI
InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
Names and Synonyms
- Metsulfuron-Methyl Synonym
- Gropper Synonym
- Benzoic acid, 2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-, methyl ester Synonym
- DPD 63760H Synonym
- DPX 6376 Synonym
- Metsulfuron-methyl Synonym
- DPX-T 6376 Synonym
- Ally 20DF Synonym
- Ally Synonym
- T 6376 Synonym
- Brush-off Synonym
- N-[(2-Methoxycarbonyl)phenyl]sulfonyl-N′-(6-methoxy-4-methyl-2-triazinyl)urea Synonym
- HCHA 92HA Synonym
- Escort (pesticide) Synonym
- Saber DF Synonym
- Strech 60VP Synonym
- Grench Synonym
- Laren Synonym
- Ally XP Synonym
- Algrip Synonym
- Cimarron Synonym
- MSM Turf Synonym
- Accurate 60VG Synonym
- Allie SX Synonym
- Zinger Synonym
- Zinger WP Synonym
- Escort Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.37 g/mol | CAS Common Chemistry |
| 381.3700000000001 g/mol | RDKit | |
| 381.363 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Metsulfuron-methyl | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)C)OC | CAS Common Chemistry |
| InChI | InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) | CAS Common Chemistry |
| InChI Key | InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-166 °C | CAS Common Chemistry |
| Name | Metsulfuron-methyl | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 156.19 Ų | RDKit |
| LogP | 0.11191999999999963 | RDKit |
| 0.1119 | RDKit | |
| Molar Refractivity | 88.26580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 381.0743042000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 381.37 g/mol. Edit any field — others recompute live.
