ISDA: 3BM8

PSY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PSY

IUPAC Name: phenyl ethenesulfonate

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 O3 S

Molecular weight: 184.212

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	phenyl ethenesulfonate
OpenEye OEToolkits	1.5.0	phenyl ethenesulfonate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(Oc1ccccc1)\C=C
SMILES_CANONICAL	CACTVS	3.341	C=C[S](=O)(=O)Oc1ccccc1
SMILES	CACTVS	3.341	C=C[S](=O)(=O)Oc1ccccc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C=CS(=O)(=O)Oc1ccccc1
SMILES	OpenEye OEToolkits	1.5.0	C=CS(=O)(=O)Oc1ccccc1
InChI	InChI	1.03	InChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2
InChIKey	InChI	1.03	CILDJVVXNMDAGY-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
DrugBank	DB08433
PubChem	564920
ZINC	ZINC000002167094
SureChEMBL	SCHEMBL346886