ISDA: 3BLU

PVS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PVS

IUPAC Name: (ethenylsulfonyl)benzene

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H8 O2 S

Molecular weight: 168.213

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(ethenylsulfonyl)benzene
OpenEye OEToolkits	1.5.0	ethenylsulfonylbenzene

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	ethenyl phenyl sulfone
SMILES_CANONICAL	CACTVS	3.341	C=C[S](=O)(=O)c1ccccc1
SMILES	CACTVS	3.341	C=C[S](=O)(=O)c1ccccc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C=CS(=O)(=O)c1ccccc1
SMILES	OpenEye OEToolkits	1.5.0	C=CS(=O)(=O)c1ccccc1
InChI	InChI	1.03	InChI=1S/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2
InChIKey	InChI	1.03	UJTPZISIAWDGFF-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	79664
ZINC	ZINC000000391881
SureChEMBL	SCHEMBL45672