Back to Search
Molecule
Tribenuron
CAS: 101200-48-0 · C15H17N5O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 101200-48-0
- Molecular Formula
- C15H17N5O6S
- Molecular Mass
- 395.40 g/mol
Identifiers
CAS Registry Number
101200-48-0
SMILES
COC(=O)c1ccccc1S(=O)(=O)N=C(O)N(C)c1nc(C)nc(OC)n1
InChI Key
VLCQZHSMCYCDJL-UHFFFAOYSA-N
InChI
InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)
Names and Synonyms
- Tribenuron Common Name
- Benzoic acid, 2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)methylamino]carbonyl]amino]sulfonyl]-, methyl ester Synonym
- DPX-L 5300 Synonym
- L 5300 Synonym
- Express 75DF Synonym
- Express Synonym
- Sulfmethmeton-methyl Synonym
- Tribenuron methyl ester Synonym
- Cameo Synonym
- Cameo (pesticide) Synonym
- Tribenuron-methyl Synonym
- Express 50T Synonym
- HCHA 92HE Synonym
- Express (pesticide) Synonym
- Granstar Synonym
- Pointer Synonym
- YiLi Synonym
- Agrostar Synonym
- Granstar 75DF Synonym
- Quantum (plant growth regulator) Synonym
- Quantum Synonym
- Granstar Pro Synonym
- Granstar 75WG Synonym
- Helm-Tribi 75WG Synonym
- Korida 75 VDG Synonym
- Pointer 723WG Synonym
- Tribun Synonym
- DuPont Express with TotalSol Synonym
- Express SG Synonym
- Metometuron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Density | 1.5 g/cm3 | CAS Common Chemistry |
| 1.50 g/cm³ | CAS Common Chemistry | |
| Molecular Mass | 395.40 g/mol | CAS Common Chemistry |
| 395.39700000000016 g/mol | RDKit | |
| 395.397 g/mol | RDKit | |
| 395.39 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tribenuron | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1S(=O)(=O)NC(=O)N(C2=NC(=NC(=N2)C)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) | CAS Common Chemistry |
| InChI Key | InChIKey=VLCQZHSMCYCDJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141 °C | CAS Common Chemistry |
| Name | Tribenuron-methyl | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 144.17000000000002 Ų | RDKit |
| 144.17 Ų | RDKit | |
| LogP | 0.7143199999999998 | RDKit |
| 0.7143 | RDKit | |
| Molar Refractivity | 94.55010000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 395.0899542640001 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
Convert
Quick conversion
MW = 395.40 g/mol. Edit any field — others recompute live.
