SULFENTRAZONE

The Sulfentrazone, with the CAS registry number 122836-35-5, is also known as N-(2,4-Dichloro-5-(4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)phenyl)methanesulfonamide. This chemical's molecular formula is C₁₁H₁₀Cl₂F₂N₄O₃S and molecular weight is 387.19. Its IUPAC name is called N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-ylphenyl]methanesulfonamide. Sulfentrazone is a chemical used as a herbicide. This chemical can be used as protoporphyrinogen oxidase inhibiting agent.

Physical properties of Sulfentrazone: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.21; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 28.17; (6)ACD/BCF (pH 7.4): 26.96; (7)ACD/KOC (pH 5.5): 379.59; (8)ACD/KOC (pH 7.4): 363.28; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.646; (13)Molar Refractivity: 81.33 cm³; (14)Molar Volume: 223.9 cm³; (15)Surface Tension: 53.9 dyne/cm; (16)Density: 1.72 g/cm³; (17)Flash Point: 237 °C; (18)Enthalpy of Vaporization: 73.03 kJ/mol; (19)Boiling Point: 468.2 °C at 760 mmHg; (20)Vapour Pressure: 6.1E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-{2,4-dichloroethane-5-[double-(N-butanoic sulfonylureas dibenzyloxyphosphoiyl) amino] phenyl}-3-4-2-) methyl-1,2,4-three fluorine imidazole Lin -5-ketone. With 0.8g (0.002mol) afore-mentioned products, this reaction also need reagent 10mL ethanol and solvent 0.14g NaOH, H₂O. The reaction time is 15 min. Then this reaction can obtain 0.5g Sulfentrazone.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C
(2)InChI: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
(3)InChIKey: OORLZFUTLGXMEF-UHFFFAOYSA-N

The toxicity data is as follows: