1,2,2-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradecane hydrate

Systemtic Name: 1,2,2-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradecane hydrate Openeye Name: 1,2,2-tris(p-tolylsulfonyl)-1,4,8,11-tetrazacyclotetradecane hydrate CAS Name: 1,2,2-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradecane hydrate IUPAC Name: 1,2,2-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradecane hydrate Traditional Name: 1,2,2-tritosyl-1,4,8,11-tetrazacyclotetradecane hydrate Formula: C31H44N4O7S3 MolecularWeight: 680.89866

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)C2(CNCCCNCCNCCCN2S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C.O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2(CNCCCNCCNCCCN2S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C.O

InChI

InChI=1S/C31H42N4O6S3.H2O/c1-25-6-12-28(13-7-25)42(36,37)31(43(38,39)29-14-8-26(2)9-15-29)24-34-19-4-18-32-21-22-33-20-5-23-35(31)44(40,41)30-16-10-27(3)11-17-30;/h6-17,32-34H,4-5,18-24H2,1-3H3;1H2