• 
  [Synonyms]
  NSC144208
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	658.57376 [g/mol]
  Molecular Formula	C26H29Cl2N5O7S2
  H-Bond Donor	3
  H-Bond Acceptor	12
  Rotatable Bond Count	8
  Tautomer Count	5
  Exact Mass	657.088545
  MonoIsotopic Mass	657.088545
  Topological Polar Surface Area	187
  Heavy Atom Count	42
  Formal Charge	0
  Complexity	1040
  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	2

  
  [ Descriptors Computed from Structure]
  IUPAC Name: (3-chlorophenyl)
  4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,
  5-triazin-1-yl)phenoxy]methyl]benzenesulfonate; ethanesulfonic acid
  Canonical SMILES: CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC=C(C=C3)S(=O)(=O)OC4=CC
  (=CC=C4)Cl)Cl)N)N)C
  InChI: InChI=1/C24H23Cl2N5O4S.C2H6O3S/c1-24(2)30-22(27)29-23(28)31(24)17-8-11-
  21(20(26)13-17)34-14-15-6-9-19(10-7-15)36(32,
  33)35-18-5-3-4-16(25)12-18;1-2-6(3,4)5/h3-13H,14H2,1-2H3,(H4,27,28,29,
  30);2H2,1H3,(H,3,4,5)/f/h27-28H2;3H