ISDA: 9J6I

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: H9X

IUPAC Name: 4-bromo-N-[(4-bromophenyl)di(hydroxy)-lambda~4~-sulfanyl]-2,6-dinitroaniline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(NSc2ccccc2)cc1

InChI: InChI=1S/C12H11NS/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13H

InChI Key: ZEMAAAKSMFAZIM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H9 Br2 N3 O6 S

Molecular weight: 483.089

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-bromo-N-[(4-bromophenyl)di(hydroxy)-lambda~4~-sulfanyl]-2,6-dinitroaniline
OpenEye OEToolkits	3.1.0.0	4-bromanyl-~{N}-[(4-bromophenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-2,6-dinitro-aniline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[N+]([O-])c1cc(Br)cc(c1NS(O)(O)c1ccc(Br)cc1)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C12H9Br2N3O6S/c13-7-1-3-9(4-2-7)24(22,23)15-12-10(16(18)19)5-8(14)6-11(12)17(20)21/h1-6,15,22-23H
InChIKey	InChI	1.06	VADPHRCUIKWCQV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[S](O)(Nc1c(cc(Br)cc1[N+]([O-])=O)[N+]([O-])=O)c2ccc(Br)cc2
SMILES	CACTVS	3.385	O[S](O)(Nc1c(cc(Br)cc1[N+]([O-])=O)[N+]([O-])=O)c2ccc(Br)cc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1S(Nc2c(cc(cc2[N+](=O)[O-])Br)[N+](=O)[O-])(O)O)Br
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1S(Nc2c(cc(cc2[N+](=O)[O-])Br)[N+](=O)[O-])(O)O)Br