Halosulfuron methyl (100784-20-1)

The IUPAC name of Battalion is methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate. With the CAS registry number 100784-20-1, it is also named as Halosulfuron methyl; 1H-Pyrazole-4-carboxylic acid, 3-chloro-5-(((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)-1-methyl-, methyl ester. The product's categorie is herbicide. When heated to decomposition it emits toxic vapors of SO_x, NO_x, and Cl^-. In addition, Battalionis is white powder which is applied to weed for wheat, corn, rice, sugar cane, grass and so on.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.77; (4)ACD/LogD (pH 7.4): -0.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.18; (8)ACD/KOC (pH 7.4): 1.03; (9)#H bond acceptors: 13; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Molar Refractivity: 96.07 cm³; (13)Molar Volume: 259.2 cm³; (14)Polarizability: 38.08×10^-24 cm³; (15)Surface Tension: 62.2 dyne/cm; (16)Rotatable Bond Count: 7; (17)Tautomer Count: 5; (18)Exact Mass: 434.041145; (19)MonoIsotopic Mass: 434.041145; (20)Topological Polar Surface Area: 172; (21)Heavy Atom Count: 28; (22)Complexity: 665.

Preparation of Battalion: It can be obtained by phenyl 4,6-dimethoxypyrimidin-2-yl carbamate and methyl 3-chloro-1-methyl-5-sulfamoylpyrazole-4-carboxylate with the reagent 1,8-diazabicyclo<5.4.0>undec-7-ene and solvent acetonitrile at ambient temperature. The reaction time is 0.5 hours. The yield is 88 %.

People can use the following data to convert to the molecule structure.
1. SMILES: O=S(=O)(c1c(C(=O)OC)c(Cl)nn1C)NC(=O)Nc2nc(OC)cc(OC)n2;
2. InChI: InChI=1/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22).

The following are the toxicity data which has been tested.