1,9-bis-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane

Systemtic Name: 1,9-bis-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane Openeye Name: 5-methylsulfonyl-1,9-bis(p-tolylsulfonyl)-1,5,9,13-tetrazacyclohexadecane CAS Name: 1,9-bis-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane IUPAC Name: 1,9-bis-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane Traditional Name: 5-mesyl-1,9-ditosyl-1,5,9,13-tetrazacyclohexadecane Formula: C27H42N4O6S3 MolecularWeight: 614.84058

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCNCCCN(CCCN(CCC2)S(=O)(=O)C)S(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCNCCCN(CCCN(CCC2)S(=O)(=O)C)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C27H42N4O6S3/c1-24-8-12-26(13-9-24)39(34,35)30-18-4-16-28-17-5-19-31(40(36,37)27-14-10-25(2)11-15-27)23-7-21-29(20-6-22-30)38(3,32)33/h8-15,28H,4-7,16-23H2,1-3H3