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Thifensulfuron Methyl
CAS: 79277-27-3 | C12H13N5O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79277-27-3
Molecular Formula:
C12H13N5O6S2
Molecular Mass:
387.40 g/mol
Names and Synonyms:
Thifensulfuron Methyl
2-Thiophenecarboxylic acid, 3-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-, methyl ester
DPX-M 6316
Harmony
Thiameturon-methyl
Thifensulfuron methyl ester
Harmony 75DF
Thifensulfuron methyl
Pinnacle
Refine
Refine DF
Pinnacle 25DF
Harmony GT-XP
Harmony GT
Harmony SX
Identifiers:
SMILES:
COC(=O)c1sccc1S(=O)(=O)N=C(O)N=c1nc(C)nc(OC)[nH]1
InChI:
InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
Key Properties
Melting Point
176 °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 | 387.40 g/mol | CAS Common Chemistry |
| 387.39900000000017 g/mol | RDKit | |
| 387.0307251360001 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1SC=CC1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)C)OC | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=AHTPATJNIAFOLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176 °C | CAS Common Chemistry |
| Name | Thifensulfuron methyl | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 156.19 Ų | RDKit |
| LogP | 0.17341999999999996 | RDKit |
| Molar Refractivity | 86.14280000000002 | RDKit |
