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80-09-1

双酚S(80-09-1)质谱(MS)

产品名称:双酚S

CAS:80-09-1

分子式:C12H10O4S

分子量: 250.27

InChI:InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H

InChIKey: VPWNQTHUCYMVMZ-UHFFFAOYSA-N

Smiles:S(C1=CC=C(O)C=C1)(C1=CC=C(O)C=C1)(=O)=O

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    Mass

    MS-NW-1165          
    4,4'-sulfonyldiphenol
    C12H10O4S           (Mass of molecular ion:    250)
    

       Source Temperature: 220 °C
       Sample Temperature: 210 °C
       Direct, 75 eV
    

          18.0       3.0
          27.0       3.4
          28.0       5.8
          29.0       1.1
          38.0       4.5
          39.0      31.4
          40.0       1.5
          45.0       2.8
          50.0       2.4
          51.0       3.5
          52.0       1.1
          53.0       5.8
          55.0       4.1
          62.0       3.5
          63.0      11.5
          64.0       5.4
          65.0      34.0
          66.0       3.8
          67.0       1.0
          69.0       1.3
          74.0       1.1
          75.0       1.4
          77.0       1.4
          81.0       9.8
          82.0       1.6
          85.0       3.6
          92.0       1.6
          93.0      31.9
          94.0      27.1
          95.0       2.1
          97.0       2.5
         109.0      22.8
         110.0      81.6
         111.0       5.5
         113.0       3.2
         115.0       1.2
         124.0       1.4
         125.0       3.2
         126.0       1.3
         127.0       1.5
         128.0       2.4
         129.0       1.0
         131.0       1.8
         139.0       1.2
         141.0      86.7
         142.0      51.8
         143.0       7.7
         144.0       2.7
         157.0       8.2
         158.0       1.0
         185.0       1.8
         186.0       4.9
         249.0       1.8
         250.0     100.0
         251.0      14.2
         252.0       6.1
    

400 MHz in DMSO-d6

90 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C12 H10 O4 S 0.036 g : 0.5 ml DMSO-d6
    4,4'-sulfonyldiphenol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 10.6 B 7.740 C 6.934

         Hz     ppm     Int.
    

       4232.02  10.590    318
       3109.74   7.782     23
       3109.28   7.781     23
       3100.89   7.760    157
       3097.99   7.752    939
       3090.97   7.735    369
       3089.29   7.730    976
       2778.17   6.952    168
       2775.42   6.945   1000
       2773.74   6.941    382
       2768.55   6.928    387
       2766.72   6.923    941
       2763.52   6.915    207
    

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    1H NMR 89.56 MHz
    C12 H10 O4 S 0.051 g : 0.5 ml DMSO-d6
    4,4'-sulfonyldiphenol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 10.56 B 7.739 C 6.935

         Hz     ppm     Int.
    

        946.07  10.564    271
        701.29   7.831    107
        698.44   7.799    786
        696.46   7.777    263
        694.04   7.750    103
        691.63   7.723    309
        689.58   7.700   1000
        686.72   7.668    156
        681.45   7.609     26
        628.64   7.020    137
        625.78   6.988    979
        623.73   6.965    297
        621.17   6.936    101
        618.97   6.912    277
        616.92   6.889    787
        614.06   6.857    124
        609.81   6.809     31
        609.52   6.806     29
        609.08   6.801     25
        608.79   6.798     25
    

DMSO-d6

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KBr disc

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nujol mull

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