ISDA: 14CO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WVF

IUPAC Name: 3,3'-(naphthalene-2,6-diyldisulfonyl)diphenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1ccccc1)c1ccc2cc(S(=O)(=O)c3ccccc3)ccc2c1

InChI: InChI=1S/C22H16O4S2/c23-27(24,19-7-3-1-4-8-19)21-13-11-18-16-22(14-12-17(18)15-21)28(25,26)20-9-5-2-6-10-20/h1-16H

InChI Key: QHTQHHRUHYTTJL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H16 O6 S2

Molecular weight: 440.489

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3,3'-(naphthalene-2,6-diyldisulfonyl)diphenol
OpenEye OEToolkits	2.0.7	3-[6-(3-hydroxyphenyl)sulfonylnaphthalen-2-yl]sulfonylphenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1cc(ccc1)S(=O)(=O)c1cc2ccc(cc2cc1)S(=O)(=O)c1cc(O)ccc1
InChI	InChI	1.06	InChI=1S/C22H16O6S2/c23-17-3-1-5-19(13-17)29(25,26)21-9-7-16-12-22(10-8-15(16)11-21)30(27,28)20-6-2-4-18(24)14-20/h1-14,23-24H
InChIKey	InChI	1.06	VAYLMLKTGBYKCB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cccc(c1)[S](=O)(=O)c2ccc3cc(ccc3c2)[S](=O)(=O)c4cccc(O)c4
SMILES	CACTVS	3.385	Oc1cccc(c1)[S](=O)(=O)c2ccc3cc(ccc3c2)[S](=O)(=O)c4cccc(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)c2ccc3cc(ccc3c2)S(=O)(=O)c4cccc(c4)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)c2ccc3cc(ccc3c2)S(=O)(=O)c4cccc(c4)O)O