Synonyms
1,4,7-Tris-(toluene-4-sulfonyl)-[1,4,7]triazonane
IUPAC Name
1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
Molecular Weight
591.76
Molecular Formula
C27H33N3O6S3
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C
InChI
BLZOXONTWBENEK-UHFFFAOYSA-N
InChI Key
InChI=1S/C27H33N3O6S3/c1-22-4-10-25(11-5-22)37(31,32)28-16-18-29(38(33,34)26-12-6-23(2)7-13-26)20-21-30(19-17-28)39(35,36)27-14-8-24(3)9-15-27/h4-15H,16-21H2,1-3H3
Boiling Point
749.4±70.0 °C(Predicted)
Melting Point
222-224 °C
Purity
97%
Complexity
948
Covalently-Bonded Unit Count
1
EC Number
610-880-3
Exact Mass
591.15314930
H-Bond Acceptor
9
Heavy Atom Count
39
Monoisotopic Mass
591.15314930
Rotatable Bond Count
6
Topological Polar Surface Area
137 Ų
