ISDA: 14CV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WWI

IUPAC Name: 2,6-bis(3,5-dihydroxybenzene-1-sulfonyl)naphthalene-1,5-diol

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 O10 S2

Molecular weight: 504.486

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 6

Rotatable Bonds: 10

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2,6-bis(3,5-dihydroxybenzene-1-sulfonyl)naphthalene-1,5-diol
OpenEye OEToolkits	2.0.7	2,6-bis[[3,5-bis(oxidanyl)phenyl]sulfonyl]naphthalene-1,5-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1cc(cc(O)c1)S(=O)(=O)c1ccc2c(ccc(c2O)S(=O)(=O)c2cc(O)cc(O)c2)c1O
InChI	InChI	1.06	InChI=1S/C22H16O10S2/c23-11-5-12(24)8-15(7-11)33(29,30)19-3-1-17-18(22(19)28)2-4-20(21(17)27)34(31,32)16-9-13(25)6-14(26)10-16/h1-10,23-28H
InChIKey	InChI	1.06	WTFSZPWQCHIXGB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(O)cc(c1)[S](=O)(=O)c2ccc3c(O)c(ccc3c2O)[S](=O)(=O)c4cc(O)cc(O)c4
SMILES	CACTVS	3.385	Oc1cc(O)cc(c1)[S](=O)(=O)c2ccc3c(O)c(ccc3c2O)[S](=O)(=O)c4cc(O)cc(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c2c1c(c(cc2)S(=O)(=O)c3cc(cc(c3)O)O)O)O)S(=O)(=O)c4cc(cc(c4)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c2c1c(c(cc2)S(=O)(=O)c3cc(cc(c3)O)O)O)O)S(=O)(=O)c4cc(cc(c4)O)O