(phenylmethyl) 4-(4-methylphenyl)sulfonyl-1,4,7-triazonane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-(4-methylphenyl)sulfonyl-1,4,7-triazonane-1-carboxylate Openeye Name: benzyl 4-(p-tolylsulfonyl)-1,4,7-triazonane-1-carboxylate CAS Name: 4-(4-methylphenyl)sulfonyl-1,4,7-triazonane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-(4-methylphenyl)sulfonyl-1,4,7-triazonane-1-carboxylate Traditional Name: 4-tosyl-1,4,7-triazonane-1-carboxylic acid benzyl ester Formula: C21H27N3O4S MolecularWeight: 417.52178

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCNCCN(CC2)C(=O)OCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCNCCN(CC2)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C21H27N3O4S/c1-18-7-9-20(10-8-18)29(26,27)24-14-12-22-11-13-23(15-16-24)21(25)28-17-19-5-3-2-4-6-19/h2-10,22H,11-17H2,1H3