ISDA: 9QMF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I7G

IUPAC Name: Tembotrione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCC(=O)C1C(=O)c1ccccc1

InChI: InChI=1S/C13H12O3/c14-10-7-4-8-11(15)12(10)13(16)9-5-2-1-3-6-9/h1-3,5-6,12H,4,7-8H2

InChI Key: QMNFICMPAXFAPC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H16 Cl F3 O6 S

Molecular weight: 440.819

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[2-chloranyl-4-methylsulfonyl-3-[2,2,2-tris(fluoranyl)ethoxymethyl]phenyl]carbonylcyclohexane-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3
InChIKey	InChI	1.06	IUQAXCIUEPFPSF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1ccc(c(Cl)c1COCC(F)(F)F)C(=O)C2C(=O)CCCC2=O
SMILES	CACTVS	3.385	C[S](=O)(=O)c1ccc(c(Cl)c1COCC(F)(F)F)C(=O)C2C(=O)CCCC2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1ccc(c(c1COCC(F)(F)F)Cl)C(=O)C2C(=O)CCCC2=O
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1ccc(c(c1COCC(F)(F)F)Cl)C(=O)C2C(=O)CCCC2=O

Chemical Database Mapping