ISDA: 29SV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J4H

IUPAC Name: methyl 2,4-bis(chloranyl)-5-sulfamoyloxy-benzoate

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: C8 H7 Cl2 N O5 S

Molecular weight: 300.116

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	methyl 2,4-bis(chloranyl)-5-sulfamoyloxy-benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H7Cl2NO5S/c1-15-8(12)4-2-7(16-17(11,13)14)6(10)3-5(4)9/h2-3H,1H3,(H2,11,13,14)
InChIKey	InChI	1.06	VVWQPCMJYMIYND-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1cc(O[S](N)(=O)=O)c(Cl)cc1Cl
SMILES	CACTVS	3.385	COC(=O)c1cc(O[S](N)(=O)=O)c(Cl)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)c1cc(c(cc1Cl)Cl)OS(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1cc(c(cc1Cl)Cl)OS(=O)(=O)N