ISDA: 8BCC

EDO
QAU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QAU

IUPAC Name: 3-oxidanylbenzenesulfonamide

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 H7 N O3 S

Molecular weight: 173.190

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	3-oxidanylbenzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H7NO3S/c7-11(9,10)6-3-1-2-5(8)4-6/h1-4,8H,(H2,7,9,10)
InChIKey	InChI	1.06	OQPPWRYNXRWUAQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1cccc(O)c1
SMILES	CACTVS	3.385	N[S](=O)(=O)c1cccc(O)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)S(=O)(=O)N)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)S(=O)(=O)N)O

Chemical Database Mapping

Database	Reference ID
PubChem	637557
ZINC	ZINC000032296855
SureChEMBL	SCHEMBL793386