2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-1-(4-chlorophenyl)ethanone; 1-methyl-4-(sulfonatosulfanylmethyl)benzene

Systemtic Name: 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-1-(4-chlorophenyl)ethanone; 1-methyl-4-(sulfonatosulfanylmethyl)benzene Openeye Name: 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-1-(4-chlorophenyl)ethanone; 1-methyl-4-(sulfonatosulfanylmethyl)benzene CAS Name: 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-1-(4-chlorophenyl)ethanone; 1-methyl-4-[(sulfonatothio)methyl]benzene IUPAC Name: 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-1-(4-chlorophenyl)ethanone; 1-methyl-4-(sulfonatosulfanylmethyl)benzene Traditional Name: 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-1-(4-chlorophenyl)ethanone; 1-methyl-4-[(sulfonatothio)methyl]benzene Formula: C22H27ClN2O4S2 MolecularWeight: 483.04378

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CSS(=O)(=O)[O-].C1C[N+]2(CCN1CC2)CC(=O)C3=CC=C(C=C3)Cl

Isomeric SMILES

CC1=CC=C(C=C1)CSS(=O)(=O)[O-].C1C[N+]2(CCN1CC2)CC(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H18ClN2O.C8H10O3S2/c15-13-3-1-12(2-4-13)14(18)11-17-8-5-16(6-9-17)7-10-17;1-7-2-4-8(5-3-7)6-12-13(9,10)11/h1-4H,5-11H2;2-5H,6H2,1H3,(H,9,10,11)/q+1;/p-1