3-[2-(benzotriazol-1-ylmethyl)-4-phenyl-pyrrol-1-yl]propyl 4-methylbenzenesulfonate

Systemtic Name: 3-[2-(benzotriazol-1-ylmethyl)-4-phenyl-pyrrol-1-yl]propyl 4-methylbenzenesulfonate Openeye Name: 3-[2-(benzotriazol-1-ylmethyl)-4-phenyl-pyrrol-1-yl]propyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 3-[2-(1-benzotriazolylmethyl)-4-phenyl-1-pyrrolyl]propyl ester IUPAC Name: 3-[2-(benzotriazol-1-ylmethyl)-4-phenylpyrrol-1-yl]propyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 3-[2-(benzotriazol-1-ylmethyl)-4-phenyl-pyrrol-1-yl]propyl ester Formula: C27H26N4O3S MolecularWeight: 486.58534

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCN2C=C(C=C2CN3C4=CC=CC=C4N=N3)C5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCN2C=C(C=C2CN3C4=CC=CC=C4N=N3)C5=CC=CC=C5

InChI

InChI=1S/C27H26N4O3S/c1-21-12-14-25(15-13-21)35(32,33)34-17-7-16-30-19-23(22-8-3-2-4-9-22)18-24(30)20-31-27-11-6-5-10-26(27)28-29-31/h2-6,8-15,18-19H,7,16-17,20H2,1H3