METHYLTHIOMETHYL P-TOLYL SULFONE(59662-65-6) IR2

Product NameMETHYLTHIOMETHYL P-TOLYL SULFONE

CAS 59662-65-6

Molecular FormulaC9H12O2S2

Molecular Weight216.32

InChIInChI=1S/C9H12O2S2/c1-8-3-5-9(6-4-8)13(10,11)7-12-2/h3-6H,7H2,1-2H3

InChIKey XAARLLNXZJTFPQ-UHFFFAOYSA-N

SmilesC1(C)=CC=C(S(CSC)(=O)=O)C=C1

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Mass

MS-NW-7988          
methylthiomethyl p-tolyl sulfone
C9H12O2S2           (Mass of molecular ion:    216)

   Source Temperature: 140 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      18.0       1.5
      27.0       4.8
      35.0       6.6
      39.0       4.4
      41.0       1.3
      45.0       5.1
      46.0       1.8
      50.0       1.0
      51.0       1.8
      59.0       1.1
      60.0       1.5
      61.0     100.0
      62.0       4.0
      63.0       6.1
      65.0       7.0
      77.0       1.8
      79.0       1.4
      89.0       1.7
      91.0       5.7
     105.0       7.9
     137.0       1.8
     139.0       2.3
     216.0       9.4
     217.0       1.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₉ H₁₂ O₂ S₂	0.037 g : 0.5 ml CDCl₃
methylthiomethyl p-tolyl sulfone

    Assign.     Shift(ppm)

      A             7.84
      B             7.38
      C             3.918
      D             2.459
      E             2.296

     Hz     ppm     Int.

    708.63   7.913     29
    706.69   7.891    142
    704.88   7.871     56
    700.19   7.819     73
    698.31   7.798    212
    696.50   7.777     41
    663.94   7.414    157
    655.94   7.325    113
    351.00   3.920    590
    220.25   2.460    541
    205.69   2.297   1000

in CDCl3