N-(5-Methyl-3-isoxazolyl)benzenesulfonamide - CAS 13053-79-7

Catalog:	BB076027
Product Name:	N-(5-Methyl-3-isoxazolyl)benzenesulfonamide
CAS:	13053-79-7
Synonyms:	n-(5-methylisoxazol-3-yl)benzenesulfonamide; N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide; N-(5-methyl-3-isoxazolyl)benzenesulfonamide; Desaminosulfamethoxazole

Technical Data

IUPAC Name:	N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
Description:	N-(5-Methyl-3-isoxazolyl)benzenesulfonamide is used in the preparation of isoxazolecarboxylic acid derivatives as agricultural fungicides.
Molecular Weight:	238.26
Molecular Formula:	C10H10N2O3S
Canonical SMILES:	CC1=CC(=NO1)NS(=O)(=O)C2=CC=CC=C2
InChI:	InChI=1S/C10H10N2O3S/c1-8-7-10(11-15-8)12-16(13,14)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)
InChI Key:	SQNUDFDMVUDDJY-UHFFFAOYSA-N
Melting Point:	111-112°C
Solubility:	Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Appearance:	White to Pale Yellow Solid
Storage:	Refrigerator
References:	Gomes, J.R.B., et al. Tetrahedron, 61, 2705 (2005),.

Complexity:	319
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	238.04121336
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	238.04121336
Rotatable Bond Count:	3
Topological Polar Surface Area:	80.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6