[(3S,4R)-4-[(E)-2-cyanoethenyl]-3,4-dimethyl-7-oxidanylidene-heptyl] 4-methylbenzenesulfonate

Systemtic Name: [(3S,4R)-4-[(E)-2-cyanoethenyl]-3,4-dimethyl-7-oxidanylidene-heptyl] 4-methylbenzenesulfonate Openeye Name: [(3S,4R)-4-[(E)-2-cyanovinyl]-3,4-dimethyl-7-oxo-heptyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3S,4R)-4-[(E)-2-cyanoethenyl]-3,4-dimethyl-7-oxoheptyl] ester IUPAC Name: [(3S,4R)-4-[(E)-2-cyanoethenyl]-3,4-dimethyl-7-oxoheptyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(E,3S,4R)-6-cyano-4-(3-ketopropyl)-3,4-dimethyl-hex-5-enyl] ester Formula: C19H25NO4S MolecularWeight: 363.4711

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCC(C)C(C)(CCC=O)C=CC#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC[C@H](C)[C@@](C)(CCC=O)/C=C/C#N

InChI

InChI=1S/C19H25NO4S/c1-16-6-8-18(9-7-16)25(22,23)24-15-10-17(2)19(3,11-4-13-20)12-5-14-21/h4,6-9,11,14,17H,5,10,12,15H2,1-3H3/b11-4+/t17-,19+/m0/s1