ISDA: 14CN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WVB

IUPAC Name: 4-(4-aminobenzene-1-sulfonyl)benzene-1,2-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1ccccc1)c1ccccc1

InChI: InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

InChI Key: KZTYYGOKRVBIMI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H11 N O4 S

Molecular weight: 265.285

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-(4-aminobenzene-1-sulfonyl)benzene-1,2-diol
OpenEye OEToolkits	2.0.7	4-(4-aminophenyl)sulfonylbenzene-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1O)S(=O)(=O)c1ccc(N)cc1
InChI	InChI	1.06	InChI=1S/C12H11NO4S/c13-8-1-3-9(4-2-8)18(16,17)10-5-6-11(14)12(15)7-10/h1-7,14-15H,13H2
InChIKey	InChI	1.06	BWYBLJSYDXDXCH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(cc1)[S](=O)(=O)c2ccc(O)c(O)c2
SMILES	CACTVS	3.385	Nc1ccc(cc1)[S](=O)(=O)c2ccc(O)c(O)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1N)S(=O)(=O)c2ccc(c(c2)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1N)S(=O)(=O)c2ccc(c(c2)O)O