3-(chloromethyl)-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane

Systemtic Name: 3-(chloromethyl)-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Openeye Name: 3-(chloromethyl)-1,5,9-tris(p-tolylsulfonyl)-1,5,9-triazacyclododecane CAS Name: 3-(chloromethyl)-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane IUPAC Name: 3-(chloromethyl)-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Traditional Name: 3-(chloromethyl)-1,5,9-tritosyl-1,5,9-triazacyclododecane Formula: C31H40ClN3O6S3 MolecularWeight: 682.3138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC(CN(CCC2)S(=O)(=O)C3=CC=C(C=C3)C)CCl)S(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC(CN(CCC2)S(=O)(=O)C3=CC=C(C=C3)C)CCl)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C31H40ClN3O6S3/c1-25-6-12-29(13-7-25)42(36,37)33-18-4-20-34(43(38,39)30-14-8-26(2)9-15-30)23-28(22-32)24-35(21-5-19-33)44(40,41)31-16-10-27(3)11-17-31/h6-17,28H,4-5,18-24H2,1-3H3