heptan-2-yl 3-cyano-4-methyl-benzenesulfonate

Systemtic Name: heptan-2-yl 3-cyano-4-methyl-benzenesulfonate Openeye Name: 1-methylhexyl 3-cyano-4-methyl-benzenesulfonate CAS Name: 3-cyano-4-methylbenzenesulfonic acid heptan-2-yl ester IUPAC Name: heptan-2-yl 3-cyano-4-methylbenzenesulfonate Traditional Name: 3-cyano-4-methyl-benzenesulfonic acid 1-methylhexyl ester Formula: C15H21NO3S MolecularWeight: 295.39714

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)OS(=O)(=O)C1=CC(=C(C=C1)C)C#N

Isomeric SMILES

CCCCCC(C)OS(=O)(=O)C1=CC(=C(C=C1)C)C#N

InChI

InChI=1S/C15H21NO3S/c1-4-5-6-7-13(3)19-20(17,18)15-9-8-12(2)14(10-15)11-16/h8-10,13H,4-7H2,1-3H3