ISDA: 9PD9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CHW

IUPAC Name: 4-aminobenzene-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 H7 N O3 S

Molecular weight: 173.190

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-aminobenzene-1-sulfonic acid
OpenEye OEToolkits	3.1.0.0	4-azanylbenzenesulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1ccc(cc1)S(O)(=O)=O
InChI	InChI	1.06	InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
InChIKey	InChI	1.06	HVBSAKJJOYLTQU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(cc1)[S](O)(=O)=O
SMILES	CACTVS	3.385	Nc1ccc(cc1)[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1N)S(=O)(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1N)S(=O)(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	5232424,8479
ChEBI	27500
ZINC	ZINC000001530397
SureChEMBL	SCHEMBL24407
HMDB	HMDB0258581