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Molecule
Thifensulfuron
CAS: 79277-67-1 · C11H11N5O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79277-67-1
- Molecular Formula
- C11H11N5O6S2
- Molecular Mass
- 373.37 g/mol
Identifiers
CAS Registry Number
79277-67-1
SMILES
COc1nc(C)nc(=NC(O)=NS(=O)(=O)c2ccsc2C(=O)O)[nH]1
InChI Key
LOQQVLXUKHKNIA-UHFFFAOYSA-N
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)
Names and Synonyms
- Thifensulfuron Common Name
- 2-Thiophenecarboxylic acid, 3-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]- Synonym
- 3-[[[[(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-2-thiophenecarboxylic acid Synonym
- Thiameturon Synonym
- L 9225 Synonym
- Thifensulfuron Synonym
- Pinnacle SG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.37 g/mol | CAS Common Chemistry |
| 373.37200000000007 g/mol | RDKit | |
| 373.372 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 |
| 167.19 Ų | RDKit | |
| LogP | 0.08501999999999965 | RDKit |
| 0.085 | RDKit | |
| Molar Refractivity | 81.76260000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 373.01507507200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 373.37 g/mol. Edit any field — others recompute live.
