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Molecule
Primisulfuron
CAS: 113036-87-6 · C14H10F4N4O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 113036-87-6
- Molecular Formula
- C14H10F4N4O7S
- Molecular Mass
- 454.31 g/mol
Identifiers
CAS Registry Number
113036-87-6
SMILES
O=C(O)c1ccccc1S(=O)(=O)NC(O)=Nc1nc(OC(F)F)cc(OC(F)F)n1
InChI Key
GPGLBXMQFQQXDV-UHFFFAOYSA-N
InChI
InChI=1S/C14H10F4N4O7S/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24/h1-5,11-12H,(H,23,24)(H2,19,20,21,22,25)
Names and Synonyms
- Primisulfuron Common Name
- Benzoic acid, 2-[[[[[4,6-bis(difluoromethoxy)-2-pyrimidinyl]amino]carbonyl]amino]sulfonyl]- Synonym
- 2-[[[[[4,6-Bis(difluoromethoxy)-2-pyrimidinyl]amino]carbonyl]amino]sulfonyl]benzoic acid Synonym
- Primisulfuron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.31 g/mol | CAS Common Chemistry |
| 454.314 g/mol | RDKit | |
| 454.307 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1S(=O)(=O)NC(=O)NC2=NC(OC(F)F)=CC(=N2)OC(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H10F4N4O7S/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24/h1-5,11-12H,(H,23,24)(H2,19,20,21,22,25) | CAS Common Chemistry |
| InChI Key | InChIKey=GPGLBXMQFQQXDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Primisulfuron | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 160.29999999999995 Ų | RDKit |
| 160.3 Ų | RDKit | |
| LogP | 1.9016 | RDKit |
| Molar Refractivity | 88.74260000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 454.02063254 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 454.31 g/mol. Edit any field — others recompute live.
