ethyl (E)-4-[2-(phenylsulfonylmethyl)pyridin-1-ium-1-yl]but-2-enoate bromide

Systemtic Name: ethyl (E)-4-[2-(phenylsulfonylmethyl)pyridin-1-ium-1-yl]but-2-enoate bromide Openeye Name: ethyl (E)-4-[2-(benzenesulfonylmethyl)pyridin-1-ium-1-yl]but-2-enoate bromide CAS Name: (E)-4-[2-(benzenesulfonylmethyl)-1-pyridin-1-iumyl]-2-butenoic acid ethyl ester bromide IUPAC Name: ethyl (E)-4-[2-(benzenesulfonylmethyl)pyridin-1-ium-1-yl]but-2-enoate bromide Traditional Name: (E)-4-[2-(besylmethyl)pyridin-1-ium-1-yl]but-2-enoic acid ethyl ester bromide Formula: C18H20BrNO4S MolecularWeight: 426.3247

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C=CC[N+]1=CC=CC=C1CS(=O)(=O)C2=CC=CC=C2.[Br-]

Isomeric SMILES

CCOC(=O)/C=C/C[N+]1=CC=CC=C1CS(=O)(=O)C2=CC=CC=C2.[Br-]

InChI

InChI=1S/C18H20NO4S.BrH/c1-2-23-18(20)12-8-14-19-13-7-6-9-16(19)15-24(21,22)17-10-4-3-5-11-17;/h3-13H,2,14-15H2,1H3;1H/q+1;/p-1/b12-8+;