Sodium 3-nitrobenzenesulphonate(127-68-4) IR1

Product NameSodium 3-nitrobenzenesulphonate

CAS 127-68-4

Molecular FormulaC6H4NNaO5S

Molecular Weight225.15

InChIInChI=1S/C6H5NO5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1

InChIKey LJRGBERXYNQPJI-UHFFFAOYSA-M

SmilesC1(S([O-])(=O)=O)C=CC=C([N+]([O-])=O)C=1.[Na+]

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90 MHz in D2O

¹H NMR	89.56 MHz
C₆ H₄ N Na O₅ S	0.039 g : 0.5 ml D₂O
sodium m-nitrobenzenesulfonate

    Assign.     Shift(ppm)

      A             8.569
      B             8.351
      C             8.158
      D             7.759

     Hz     ppm     Int.

    769.88   8.597    474
    769.38   8.591    507
    768.13   8.577    616
    767.63   8.572   1000
    767.06   8.565    660
    765.88   8.552    705
    765.38   8.547    613
    754.25   8.422    445
    753.06   8.409    537
    751.94   8.396    361
    750.75   8.383    382
    746.06   8.331    553
    744.94   8.318    630
    743.81   8.306    502
    742.63   8.292    557
    736.69   8.226    442
    735.50   8.213    520
    735.00   8.207    418
    733.81   8.194    426
    728.88   8.139    709
    727.69   8.126    645
    727.13   8.119    713
    725.94   8.106    515
    701.31   7.831    737
    700.81   7.826    717
    693.13   7.740    860
    685.31   7.652    387
    684.81   7.647    351

in D2O