• 
  [Synonyms]
  NSC28630
  5467-05-0
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	417.49856 [g/mol]
  Molecular Formula	C20H19NO5S2
  XLogP	4.6
  H-Bond Donor	1
  H-Bond Acceptor	6
  Rotatable Bond Count	6
  Exact Mass	417.070464
  MonoIsotopic Mass	417.070464
  Topological Polar Surface Area	89.5
  Heavy Atom Count	28
  Formal Charge	0
  Complexity	698
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	0
  Undefined Atom StereoCenter Count	0
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	0
  Covalently-Bonded Unit Count	1

  
  [ Descriptors Computed from Structure]
  IUPAC Name: [4,5-dimethyl-2-(phenylsulfonylamino)phenyl] benzenesulfonate
  Canonical SMILES: CC1=CC(=C(C=C1C)OS(=O)(=O)C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC=C3
  InChI: InChI=1/C20H19NO5S2/c1-15-13-19(21-27(22,
  23)17-9-5-3-6-10-17)20(14-16(15)2)26-28(24,25)18-11-7-4-8-12-18/h3-14,
  21H,1-2H3