Desmethyl Methoxy Metsulfuron-methyl - CAS 74223-63-5

Catalog:	BB068436
Product Name:	Desmethyl Methoxy Metsulfuron-methyl
CAS:	74223-63-5
Synonyms:	2-[[[[(4,6-Dimethoxy-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]benzoic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
Description:	Desmethyl Methoxy Metsulfuron-methyl is an intermediate in the preparation of Metsulfuron-methyl (MTSM), a residual sulfonylurea herbicide that kills broadleaf weeds and some annual grasses.
Molecular Weight:	397.36
Molecular Formula:	C14H15N5O7S
Canonical SMILES:	COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)OC
InChI:	InChI=1S/C14H15N5O7S/c1-24-10(20)8-6-4-5-7-9(8)27(22,23)19-12(21)15-11-16-13(25-2)18-14(17-11)26-3/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
InChI Key:	PELUGJARGQUTRZ-UHFFFAOYSA-N
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:	614
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	397.06921901
Formal Charge:	0
Heavy Atom Count:	27
Hydrogen Bond Acceptor Count:	10
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	397.06921901
Rotatable Bond Count:	7
Topological Polar Surface Area:	167Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5