2,3,8,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane

Systemtic Name: 2,3,8,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane Openeye Name: 2,3,8,9-tetrakis(p-tolylsulfonyl)-1,4,7,10-tetrazacyclododecane CAS Name: 2,3,8,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane IUPAC Name: 2,3,8,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane Traditional Name: 2,3,8,9-tetratosyl-1,4,7,10-tetrazacyclododecane Formula: C36H44N4O8S4 MolecularWeight: 789.01656

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)C2C(NCCNC(C(NCCN2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)C5=CC=C(C=C5)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2C(NCCNC(C(NCCN2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)C5=CC=C(C=C5)C

InChI

InChI=1S/C36H44N4O8S4/c1-25-5-13-29(14-6-25)49(41,42)33-34(50(43,44)30-15-7-26(2)8-16-30)38-23-24-40-36(52(47,48)32-19-11-28(4)12-20-32)35(39-22-21-37-33)51(45,46)31-17-9-27(3)10-18-31/h5-20,33-40H,21-24H2,1-4H3