ISDA: 8OQV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VWI

IUPAC Name: 4-nitrobenzene-1-sulfonic 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 N O5 S

Molecular weight: 203.173

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-nitrobenzene-1-sulfonic acid
OpenEye OEToolkits	3.1.0.0	4-nitrobenzenesulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OS(=O)(=O)c1ccc(cc1)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)
InChIKey	InChI	1.06	SPXOTSHWBDUUMT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O
SMILES	CACTVS	3.385	O[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1[N+](=O)[O-])S(=O)(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1[N+](=O)[O-])S(=O)(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	8740
ZINC	ZINC000002584252
SureChEMBL	SCHEMBL9578