ISDA: 11EU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C8M

IUPAC Name: (1M)-6-chloro-1-(2-chlorophenyl)-1H-1,3-benzimidazole-2-sulfonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cnc3ccccc32)cc1

InChI: InChI=1S/C13H10N2/c1-2-6-11(7-3-1)15-10-14-12-8-4-5-9-13(12)15/h1-10H

InChI Key: XNCMQRWVMWLODV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H8 Cl2 N2 O3 S

Molecular weight: 343.185

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1M)-6-chloro-1-(2-chlorophenyl)-1H-1,3-benzimidazole-2-sulfonic acid
OpenEye OEToolkits	3.1.0.0	6-chloranyl-1-(2-chlorophenyl)benzimidazole-2-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(O)c1nc2ccc(Cl)cc2n1c1ccccc1Cl
InChI	InChI	1.06	InChI=1S/C13H8Cl2N2O3S/c14-8-5-6-10-12(7-8)17(13(16-10)21(18,19)20)11-4-2-1-3-9(11)15/h1-7H,(H,18,19,20)
InChIKey	InChI	1.06	QRSICUXGAVJLOV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[S](=O)(=O)c1nc2ccc(Cl)cc2n1c3ccccc3Cl
SMILES	CACTVS	3.385	O[S](=O)(=O)c1nc2ccc(Cl)cc2n1c3ccccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)n2c3cc(ccc3nc2S(=O)(=O)O)Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)n2c3cc(ccc3nc2S(=O)(=O)O)Cl)Cl