Cas no 58672-87-0 (1,4-Diazocine, 1,4-dihydro-1,4-bis[(4-methylphenyl)sulfonyl]-)

1,4-Diazocine, 1,4-dihydro-1,4-bis[(4-methylphenyl)sulfonyl]- structure
58672-87-0 structure
Product Name:1,4-Diazocine, 1,4-dihydro-1,4-bis[(4-methylphenyl)sulfonyl]-
CAS No:58672-87-0
MF:C20H20N2O4S2
MW:416.513802528381
CID:341277
PubChem ID:12641448
Update Time:2025-04-19

1,4-Diazocine, 1,4-dihydro-1,4-bis[(4-methylphenyl)sulfonyl]- Chemical and Physical Properties

Names and Identifiers

    • 1,4-Diazocine, 1,4-dihydro-1,4-bis[(4-methylphenyl)sulfonyl]-
    • 1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
    • 1,4-Bis(4-methylbenzene-1-sulfonyl)-1,4-dihydro-1,4-diazocine
    • 58672-87-0
    • DTXSID70505370
    • Inchi： 1S/C20H20N2O4S2/c1-17-5-9-19(10-6-17)27(23,24)21-13-3-4-14-22(16-15-21)28(25,26)20-11-7-18(2)8-12-20/h3-16H,1-2H3/b13-3-,14-4-,16-15-
    • InChI Key： YHJZXUOBPVVJLM-VEPQLLEFSA-N
    • SMILES： S(C1C=CC(C)=CC=1)(N1C=CC=CN(C=C1)S(C1C=CC(C)=CC=1)(=O)=O)(=O)=O |c:10,12,15|

Computed Properties

  • Exact Mass: 416.0866
  • Monoisotopic Mass: 416.08644947g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 28
  • Rotatable Bond Count: 4
  • Complexity: 634
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.9
  • Topological Polar Surface Area: 94.9?2

Experimental Properties

  • PSA: 74.76

1,4-Diazocine, 1,4-dihydro-1,4-bis[(4-methylphenyl)sulfonyl]- Related Literature

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