ISDA: 9QML

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I7I

IUPAC Name: Isoxaflutole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)c1cnoc1C1CC1

InChI: InChI=1S/C13H11NO2/c15-12(9-4-2-1-3-5-9)11-8-14-16-13(11)10-6-7-10/h1-5,8,10H,6-7H2

InChI Key: NXXOFMMCSIDSNX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H12 F3 N O4 S

Molecular weight: 359.320

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
InChIKey	InChI	1.06	OYIKARCXOQLFHF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F
SMILES	CACTVS	3.385	C[S](=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F

Chemical Database Mapping