CAS

Molecular FormulaC22H12N6Na2O18S4

Molecular Weight822.6

InChIInChI=1S/C22H14N6O18S4.2Na/c29-21-18-9(5-16(49(41,42)43)19(21)25-23-12-3-1-10(27(31)32)7-14(12)47(35,36)37)6-17(50(44,45)46)20(22(18)30)26-24-13-4-2-11(28(33)34)8-15(13)48(38,39)40;;/h1-8,29-30H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b25-23+,26-24+;;

InChIKey CKLNXXLIRDZLQS-SPBSJSFYSA-L

SmilesC12C(O)=C(C(S([O-])(=O)=O)=CC1=CC(=C(/N=N/C1C=CC([N+]([O-])=O)=CC=1S(=O)(=O)O)C=2O)S([O-])(=O)=O)/N=N/C1C=CC([N+]([O-])=O)=CC=1S(=O)(=O)O.[Na+].[Na+]

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400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₂ H₁₂ N₆ Na₂ O₁₈ S₄	0.036 g : 0.5 ml DMSO-d₆
nitrosulfonazo III

    Assign.     Shift(ppm)

      A             8.598
      B             8.33
      C             7.549
     
     H2O PEAK REMOVED

     Hz     ppm     Int.

   3437.62   8.602    520
   3435.91   8.598    490
   3340.94   8.360    125
   3331.91   8.338   1000
   3328.61   8.329    545
   3324.10   8.318     34
   3323.61   8.317     32
   3321.66   8.312     76
   3319.58   8.307     91
   3017.33   7.550    957

in DMSO-d6

KBr disc

nujol mull

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