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

Systemtic Name: 1,2,2,3-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane Openeye Name: 1,2,2,3-tetrakis(p-tolylsulfonyl)-1,4,7,10-tetrazacyclododecane CAS Name: 1,2,2,3-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane IUPAC Name: 1,2,2,3-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane Traditional Name: 1,2,2,3-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(N(CCNCCNCCN2)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(N(CCNCCNCCN2)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/c1-27-5-13-31(14-6-27)49(41,42)35-36(50(43,44)32-15-7-28(2)8-16-32,51(45,46)33-17-9-29(3)10-18-33)40(26-25-38-22-21-37-23-24-39-35)52(47,48)34-19-11-30(4)12-20-34/h5-20,35,37-39H,21-26H2,1-4H3