ISDA: 30IC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J55

IUPAC Name: methyl 4-methylsulfinyl-3-sulfamoyl-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: C9 H11 N O5 S2

Molecular weight: 277.317

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	methyl 4-methylsulfinyl-3-sulfamoyl-benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H11NO5S2/c1-15-9(11)6-3-4-7(16(2)12)8(5-6)17(10,13)14/h3-5H,1-2H3,(H2,10,13,14)/t16-/m1/s1
InChIKey	InChI	1.06	VYOFEEYRTWDOBI-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1ccc(c(c1)[S](N)(=O)=O)[S@@](C)=O
SMILES	CACTVS	3.385	COC(=O)c1ccc(c(c1)[S](N)(=O)=O)[S](C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(c(c1)S(=O)(=O)N)S(=O)C
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(c(c1)S(=O)(=O)N)S(=O)C