Rimsulfuron

The Rimsulfuron, with the CAS registry number 122931-48-0, is also known as 1-(4,6-Dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonyl-2-pyridylsulfonyl)urea. This chemical's molecular formula is C₁₄H₁₇N₅O₇S₂ and molecular weight is 431.44. What's more, its systematic name is N-[(4,6-Dimethoxy-2-pyrimidinyl)carbamoyl]-3-(ethylsulfonyl)-2-pyridinesulfonamide. Its classification codes are: (1)Agricultural Chemical; (2)Herbicide; (3)Mutation data. It is stable at common pressure and temperature, and it should be sealed and stored at the temperature of 0 - 6 °C. This chemical can be used as sulfonylurea herbicides, branched-chain amino acid synthesis inhibitors, selective post-emergence herbicide buds. This chemical can be prepared by 3-(ethylsulfonyl)-2-pyridinesulfonamide and 4, 6-dimethoxy-2-pyrimidine phenylcarbamate.

Physical properties of Rimsulfuron are: (1)ACD/LogP: 1.577; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.32; (4)ACD/LogD (pH 7.4): -0.42; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.16; (8)ACD/KOC (pH 7.4): 1.72; (9)#H bond acceptors: 12; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 183.3 Å²; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 96.532 cm³; (15)Molar Volume: 286.954 cm³; (16)Polarizability: 38.268×10^-24cm³; (17)Surface Tension: 66.94 dyne/cm; (18)Density: 1.504 g/cm³.

Uses of Rimsulfuron: it can be used to produce 2-hydroxy-3-ethylsulfonylpyridine by heating. It will need reagent 12 N aq. HCl with the reaction time of 3.5 hours. The yield is about 87%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2ncccc2S(=O)(=O)CC
(2)Std. InChI: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
(3)Std. InChIKey: MEFOUWRMVYJCQC-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	> 2gm/kg (2000mg/kg)		Pesticide Manual. Vol. 9, Pg. 297, 1991.
rat	LC50	inhalation	5200mg/m3/4H (5200mg/m3)		Pesticide Manual. Vol. 9, Pg. 297, 1991.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Pesticide Manual. Vol. 9, Pg. 297, 1991.