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Molecule
Bensulfuron-Methyl
CAS: 83055-99-6 · C16H18N4O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83055-99-6
- Molecular Formula
- C16H18N4O7S
- Molecular Mass
- 410.41 g/mol
Identifiers
CAS Registry Number
83055-99-6
SMILES
COC(=O)c1ccccc1CS(=O)(=O)NC(O)=Nc1nc(OC)cc(OC)n1
InChI Key
XMQFTWRPUQYINF-UHFFFAOYSA-N
InChI
InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)
Names and Synonyms
- Bensulfuron-Methyl Synonym
- Benzoic acid, 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]methyl]-, methyl ester Synonym
- DPX-F 5384 Synonym
- Londax Synonym
- Bensulfuron-methyl Synonym
- F 5384 Synonym
- Mariner Synonym
- DPX 84 Synonym
- Methyl 2-[(4,6-dimethoxypyrimidin-2-yl)ureidosulfonylmethyl]benzoate Synonym
- Bianmihuanglong Synonym
- Methyl 2-[[3-(4,6-dimethoxypyrimidin-2-yl)ureido]sulfonylmethyl]benzoate Synonym
- Methyl α-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-o-toluate Synonym
- Methyl α-(4,6-dimethoxy pyrimidine-2-ylcarbamoylsulfamoyl)-O-toluate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.41 g/mol | CAS Common Chemistry |
| 410.40800000000013 g/mol | RDKit | |
| 410.408 g/mol | RDKit | |
| 410.401 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1CS(=O)(=O)NC(=O)NC2=NC(OC)=CC(=N2)OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) | CAS Common Chemistry |
| InChI Key | InChIKey=XMQFTWRPUQYINF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | Bensulfuron-methyl | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 149.3 Ų | RDKit |
| LogP | 0.9454999999999996 | RDKit |
| 0.9455 | RDKit | |
| Molar Refractivity | 98.40080000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 410.089619916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 410.41 g/mol. Edit any field — others recompute live.
