Desmethyl Metsulfuron-methyl - CAS 126312-31-0

Catalog:	BB068435
Product Name:	Desmethyl Metsulfuron-methyl
CAS:	126312-31-0
Synonyms:	2-[[[[(3,4-Dihydro-6-methyl-4-oxo-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]benzoic Acid Methyl Ester; 2-[[[[(1,4-Dihydro-6-methyl-4-oxo-1,3,5-triazin-2-yl)

Technical Data

IUPAC Name:	methyl 2-[(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoylsulfamoyl]benzoate
Description:	Desmethyl Metsulfuron-methyl is a degradation product of Metsulfuron-methyl (MTSM), a residual sulfonylurea herbicide that kills broadleaf weeds and some annual grasses.
Molecular Weight:	367.34
Molecular Formula:	C13H13N5O6S
Canonical SMILES:	CC1=NC(=NC(=O)N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
InChI:	InChI=1S/C13H13N5O6S/c1-7-14-11(16-12(20)15-7)17-13(21)18-25(22,23)9-6-4-3-5-8(9)10(19)24-2/h3-6H,1-2H3,(H3,14,15,16,17,18,20,21)
InChI Key:	XCRRTPZSEWGCGA-UHFFFAOYSA-N
Melting Point:	>70°C (dec)
Solubility:	DMSO (Sparingly), Methanol (Slightly)
Appearance:	White to Pale Red Solid
Storage:	-20°C, Hygroscopic
References:	Ollis, D., et al. Environ. Sci. Technol., 19, 480 (1985); Malouki, M., et al. J. Toxicol. Environ. Chem., 55, 235 (1996); Vulliet, E., et al. J. Agri. Food Chem., 50, 1081 (2002).

Complexity:	739
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	367.05865433
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	367.05865433
Rotatable Bond Count:	5
Topological Polar Surface Area:	164Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3