1,4,8-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradecane

Systemtic Name: 1,4,8-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradecane Openeye Name: 1,4,8-tris(p-tolylsulfonyl)-1,4,8,11-tetrazacyclotetradecane CAS Name: 1,4,8-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradecane IUPAC Name: 1,4,8-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradecane Traditional Name: 1,4,8-tritosyl-1,4,8,11-tetrazacyclotetradecane Formula: C31H42N4O6S3 MolecularWeight: 662.88338

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCNCCN(CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCNCCN(CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C31H42N4O6S3/c1-26-6-12-29(13-7-26)42(36,37)33-21-5-22-35(44(40,41)31-16-10-28(3)11-17-31)25-24-34(20-4-18-32-19-23-33)43(38,39)30-14-8-27(2)9-15-30/h6-17,32H,4-5,18-25H2,1-3H3