ISDA: 14CM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WV6

IUPAC Name: 4-[4-(dimethylamino)benzene-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: C14 H15 N O4 S

Molecular weight: 293.338

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-[4-(dimethylamino)benzene-1-sulfonyl]benzene-1,2-diol
OpenEye OEToolkits	2.0.7	4-[4-(dimethylamino)phenyl]sulfonylbenzene-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1O)S(=O)(=O)c1ccc(cc1)N(C)C
InChI	InChI	1.06	InChI=1S/C14H15NO4S/c1-15(2)10-3-5-11(6-4-10)20(18,19)12-7-8-13(16)14(17)9-12/h3-9,16-17H,1-2H3
InChIKey	InChI	1.06	HZLUKLZSINXTRV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc(cc1)[S](=O)(=O)c2ccc(O)c(O)c2
SMILES	CACTVS	3.385	CN(C)c1ccc(cc1)[S](=O)(=O)c2ccc(O)c(O)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(cc1)S(=O)(=O)c2ccc(c(c2)O)O
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(cc1)S(=O)(=O)c2ccc(c(c2)O)O