ISDA: 8OQT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VXC

IUPAC Name: 4-bromanylbenzenesulfonic acid

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: C6 H5 Br O3 S

Molecular weight: 237.071

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-bromanylbenzenesulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H5BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKey	InChI	1.06	PXACTUVBBMDKRW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[S](=O)(=O)c1ccc(Br)cc1
SMILES	CACTVS	3.385	O[S](=O)(=O)c1ccc(Br)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1S(=O)(=O)O)Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1S(=O)(=O)O)Br

Chemical Database Mapping

Database	Reference ID
PubChem	78717
ZINC	ZINC000001729188
SureChEMBL	SCHEMBL19670