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Molecule
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
Identifiers
CAS Registry Number
79277-27-3
SMILES
COC(=O)c1sccc1S(=O)(=O)N=C(O)N=c1nc(C)nc(OC)[nH]1
InChI Key
AHTPATJNIAFOLR-UHFFFAOYSA-N
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)
Names and Synonyms
- Thifensulfuron Methyl Common Name
- 2-Thiophenecarboxylic acid, 3-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-, methyl ester Synonym
- DPX-M 6316 Synonym
- Harmony Synonym
- Thiameturon-methyl Synonym
- Thifensulfuron methyl ester Synonym
- Harmony 75DF Synonym
- Thifensulfuron methyl Synonym
- Pinnacle Synonym
- Refine Synonym
- Refine DF Synonym
- Pinnacle 25DF Synonym
- Harmony GT-XP Synonym
- Harmony GT Synonym
- Harmony SX Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.40 g/mol | CAS Common Chemistry |
| 387.39900000000017 g/mol | RDKit | |
| 387.399 g/mol | RDKit | |
| 389.278 g/mol | chempirical lib | |
| 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 |
| 0.1734 | RDKit | |
| Molar Refractivity | 86.14280000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 387.0307251360001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 387.40 g/mol. Edit any field — others recompute live.
