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Thifensulfuron
CAS: 79277-67-1 | C11H11N5O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79277-67-1
Molecular Formula:
C11H11N5O6S2
Molecular Mass:
373.37 g/mol
Names and Synonyms:
Thifensulfuron
2-Thiophenecarboxylic acid, 3-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-
3-[[[[(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-2-thiophenecarboxylic acid
Thiameturon
L 9225
Thifensulfuron
Pinnacle SG
Identifiers:
SMILES:
COc1nc(C)nc(=NC(O)=NS(=O)(=O)c2ccsc2C(=O)O)[nH]1
InChI:
InChI=1S/C11H11N5O6S2/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19)
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 | 373.37 g/mol | CAS Common Chemistry |
| 373.37200000000007 g/mol | RDKit | |
| 373.01507507200006 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1SC=CC1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)C)OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H11N5O6S2/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19) | CAS Common Chemistry |
| InChI Key | InChIKey=LOQQVLXUKHKNIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Thifensulfuron | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 167.18999999999997 Ų | RDKit |
| LogP | 0.08501999999999965 | RDKit |
| Molar Refractivity | 81.76260000000005 | RDKit |
