1,4,7-Tritosyl-1,4,7-triazonane

• CAS: 52667-89-7
• Catalog Number: ACM52667897-1
• Category: Other Products
• Molecular Weight: 591.76
• Molecular Formula: C27H33N3O6S3
• 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
• 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
• Complexity: 948
• Covalently-Bonded Unit Count: 1
• EC Number: 610-880-3
• Exact Mass: 591.15314930
• H-Bond Acceptor: 9
• Heavy Atom Count: 39
• Hydrogen Bond Acceptor Count: 9
• Hydrogen Bond Donor Count: 0
• Monoisotopic Mass: 591.15314930
• Rotatable Bond Count: 6
• Topological Polar Surface Area: 137 Ų