ISDA: 9P0J

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C4X

IUPAC Name: 5-[bis(oxidanylidene)-$l^{5}-sulfanyl]-1,3-benzodioxole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)OCO2

InChI: InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2

InChI Key: FTNJQNQLEGKTGD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H7 N O4 S

Molecular weight: 201.200

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2H-1,3-benzodioxole-5-sulfonamide
OpenEye OEToolkits	3.1.0.0	1,3-benzodioxole-5-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NS(=O)(=O)c1ccc2OCOc2c1
InChI	InChI	1.06	InChI=1S/C7H7NO4S/c8-13(9,10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H2,8,9,10)
InChIKey	InChI	1.06	JHTLPSNDZNHQDZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc2OCOc2c1
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc2OCOc2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1S(=O)(=O)N)OCO2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1S(=O)(=O)N)OCO2