Benzoic acid,2-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-4-[[(methylsulfonyl)amino]methyl]-,methyl ester (208465-21-8)

The CAS register number of Mesosulfuron-methyl is 208465-21-8. It also can be called as Benzoic acid,2-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-4-[[(methylsulfonyl)amino]methyl]-,methyl ester and the IUPAC name about this chemical is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate. It belongs to the following product categories, such as Alphabetic, M, MEA - MES and so on.

Physical properties about Mesosulfuron-methyl are: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 2  ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3.59; (6)ACD/KOC (pH 7.4): 1.07; (7)#H bond acceptors: 14; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 182.37Ų; (11)Index of Refraction: 1.59; (12)Molar Refractivity: 113.49 cm³; (13)Molar Volume: 336 cm³; (14)Polarizability: 44.99x10^-24cm³; (15)Surface Tension: 65.9 dyne/cm.

When you are using this chemical, please be cautious about it as the following:
This chemical is very toxic to aquatic organisms. When you are using it, please avoid release to the environment. Refer to special instructions / safety data sheets. This material and its container must be disposed of as hazardous waste.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(ccc2C(=O)OC)CNS(=O)(=O)C
(2)InChI: InChI=1/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
(3)InChIKey: NIFKBBMCXCMCAO-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
(5)Std. InChIKey: NIFKBBMCXCMCAO-UHFFFAOYSA-N