[7-(4-bromophenyl)-2,2-dimethyl-hept-4-yn-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [7-(4-bromophenyl)-2,2-dimethyl-hept-4-yn-3-yl] 4-methylbenzenesulfonate Openeye Name: [5-(4-bromophenyl)-1-tert-butyl-pent-2-ynyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [7-(4-bromophenyl)-2,2-dimethylhept-4-yn-3-yl] ester IUPAC Name: [7-(4-bromophenyl)-2,2-dimethylhept-4-yn-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [5-(4-bromophenyl)-1-tert-butyl-pent-2-ynyl] ester Formula: C22H25BrO3S MolecularWeight: 449.4011

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC(C#CCCC2=CC=C(C=C2)Br)C(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC(C#CCCC2=CC=C(C=C2)Br)C(C)(C)C

InChI

InChI=1S/C22H25BrO3S/c1-17-9-15-20(16-10-17)27(24,25)26-21(22(2,3)4)8-6-5-7-18-11-13-19(23)14-12-18/h9-16,21H,5,7H2,1-4H3