[2-[2-(benzotriazol-1-yl)ethanoyl]-4-bromanyl-phenyl] 4-methylbenzenesulfonate

Systemtic Name: [2-[2-(benzotriazol-1-yl)ethanoyl]-4-bromanyl-phenyl] 4-methylbenzenesulfonate Openeye Name: [2-[2-(benzotriazol-1-yl)acetyl]-4-bromo-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[2-(1-benzotriazolyl)-1-oxoethyl]-4-bromophenyl] ester IUPAC Name: [2-[2-(benzotriazol-1-yl)acetyl]-4-bromophenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-[2-(benzotriazol-1-yl)acetyl]-4-bromo-phenyl] ester Formula: C21H16BrN3O4S MolecularWeight: 486.33844

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Br)C(=O)CN3C4=CC=CC=C4N=N3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Br)C(=O)CN3C4=CC=CC=C4N=N3

InChI

InChI=1S/C21H16BrN3O4S/c1-14-6-9-16(10-7-14)30(27,28)29-21-11-8-15(22)12-17(21)20(26)13-25-19-5-3-2-4-18(19)23-24-25/h2-12H,13H2,1H3