[2,2-dimethyl-6-(4-nitrophenoxy)hex-4-yn-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [2,2-dimethyl-6-(4-nitrophenoxy)hex-4-yn-3-yl] 4-methylbenzenesulfonate Openeye Name: [1-tert-butyl-4-(4-nitrophenoxy)but-2-ynyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2,2-dimethyl-6-(4-nitrophenoxy)hex-4-yn-3-yl] ester IUPAC Name: [2,2-dimethyl-6-(4-nitrophenoxy)hex-4-yn-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-tert-butyl-4-(4-nitrophenoxy)but-2-ynyl] ester Formula: C21H23NO6S MolecularWeight: 417.47542

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC(C#CCOC2=CC=C(C=C2)[N+](=O)[O-])C(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC(C#CCOC2=CC=C(C=C2)[N+](=O)[O-])C(C)(C)C

InChI

InChI=1S/C21H23NO6S/c1-16-7-13-19(14-8-16)29(25,26)28-20(21(2,3)4)6-5-15-27-18-11-9-17(10-12-18)22(23)24/h7-14,20H,15H2,1-4H3