ISDA: 9R6I

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JDE

IUPAC Name: 4-(4-phenylmethoxyphenyl)sulfonylphenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1ccccc1)c1ccc(OCc2ccccc2)cc1

InChI: InChI=1S/C19H16O3S/c20-23(21,18-9-5-2-6-10-18)19-13-11-17(12-14-19)22-15-16-7-3-1-4-8-16/h1-14H,15H2

InChI Key: AMGYKKHVKNBKIH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H16 O4 S

Molecular weight: 340.393

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-(4-phenylmethoxyphenyl)sulfonylphenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H16O4S/c20-16-6-10-18(11-7-16)24(21,22)19-12-8-17(9-13-19)23-14-15-4-2-1-3-5-15/h1-13,20H,14H2
InChIKey	InChI	1.06	UWPJWCBDMZHMTN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)[S](=O)(=O)c2ccc(OCc3ccccc3)cc2
SMILES	CACTVS	3.385	Oc1ccc(cc1)[S](=O)(=O)c2ccc(OCc3ccccc3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COc2ccc(cc2)S(=O)(=O)c3ccc(cc3)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COc2ccc(cc2)S(=O)(=O)c3ccc(cc3)O

Chemical Database Mapping