(2,2-dicyano-3-azabicyclo[2.2.2]oct-5-en-3-yl) 4-methylbenzenesulfonate

Systemtic Name: (2,2-dicyano-3-azabicyclo[2.2.2]oct-5-en-3-yl) 4-methylbenzenesulfonate Openeye Name: (2,2-dicyano-3-azabicyclo[2.2.2]oct-5-en-3-yl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (2,2-dicyano-3-azabicyclo[2.2.2]oct-5-en-3-yl) ester IUPAC Name: (2,2-dicyano-3-azabicyclo[2.2.2]oct-5-en-3-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (2,2-dicyano-3-azabicyclo[2.2.2]oct-5-en-3-yl) ester Formula: C16H15N3O3S MolecularWeight: 329.3736

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)ON2C3CCC(C2(C#N)C#N)C=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)ON2C3CCC(C2(C#N)C#N)C=C3

InChI

InChI=1S/C16H15N3O3S/c1-12-2-8-15(9-3-12)23(20,21)22-19-14-6-4-13(5-7-14)16(19,10-17)11-18/h2-4,6,8-9,13-14H,5,7H2,1H3