ISDA: 29SW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J4I

IUPAC Name: [3-(phenylmethyl)sulfonylphenyl] sulfamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Cc1ccccc1)c1ccccc1

InChI: InChI=1S/C13H12O2S/c14-16(15,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2

InChI Key: FABCMLOTUSCWOR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H13 N O5 S2

Molecular weight: 327.376

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[3-(phenylmethyl)sulfonylphenyl] sulfamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H13NO5S2/c14-21(17,18)19-12-7-4-8-13(9-12)20(15,16)10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,14,17,18)
InChIKey	InChI	1.06	UVNCVDVYNKEGSN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)Oc1cccc(c1)[S](=O)(=O)Cc2ccccc2
SMILES	CACTVS	3.385	N[S](=O)(=O)Oc1cccc(c1)[S](=O)(=O)Cc2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CS(=O)(=O)c2cccc(c2)OS(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CS(=O)(=O)c2cccc(c2)OS(=O)(=O)N