5,5'-THIODISALICYLIC ACID(1820-99-1) ¹H NMR

Product Name5,5'-THIODISALICYLIC ACID

CAS 1820-99-1

Molecular FormulaC14H10O6S

Molecular Weight306.29

InChIInChI=1S/C14H10O6S/c15-11-3-1-7(5-9(11)13(17)18)21-8-2-4-12(16)10(6-8)14(19)20/h1-6,15-16H,(H,17,18)(H,19,20)

InChIKey DWMJRSPNFCPIQN-UHFFFAOYSA-N

SmilesS(C1C=CC(O)=C(C=1)C(O)=O)C1C=CC(O)=C(C=1)C(O)=O

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Mass

MS-NW-2164          
5,5'-thiodisalicylic acid
C14H10O6S           (Mass of molecular ion:    306)

   Source Temperature: 230 °C
   Sample Temperature: 250 °C
   Direct, 75 eV

      12.0       2.3
      16.0       4.3
      17.0       3.8
      18.0      13.8
      26.0       1.4
      27.0       4.6
      28.0      11.5
      29.0       2.4
      37.0       2.3
      38.0       6.7
      39.0      24.4
      40.0       1.9
      43.0       1.5
      44.0      71.0
      45.0      17.7
      47.0       1.1
      50.0       4.6
      51.0       7.0
      52.0       2.1
      53.0      15.1
      54.0       1.1
      55.0       4.2
      58.0       1.0
      61.0       2.7
      62.0       8.7
      63.0      26.8
      64.0       7.3
      65.0      11.1
      66.0       3.9
      67.0       1.9
      69.0      15.2
      70.0       9.6
      71.0       4.6
      72.0       1.4
      74.0       2.1
      75.0       2.2
      76.0       1.1
      77.0       3.0
      78.0       1.3
      79.0       8.4
      79.5       1.4
      80.0       1.6
      81.0       8.2
      82.0       1.8
      85.0       4.7
      85.5       1.2
      86.0       1.6
      87.0       1.0
      89.0       3.4
      90.0       1.3
      91.0       3.5
      92.0       5.6
      93.0       3.4
      93.5       2.1
      94.0      12.5
      94.5       1.0
      95.0      23.5
      96.0       5.3
      97.0       9.3
      98.0       4.6
      99.0       1.0
     100.0       1.5
     101.0       1.0
     102.0       1.9
     107.0       2.4
     108.0       2.8
     109.0       1.5
     114.0       2.9
     115.0      14.5
     116.0       3.1
     117.0       1.0
     118.0       3.4
     119.0       1.3
     120.0       2.9
     121.0       1.9
     122.0       6.8
     123.0       2.6
     124.0       2.8
     125.0       8.8
     126.0       5.5
     127.0       4.3
     128.0       4.0
     129.0       1.3
     131.0       6.3
     132.0       1.3
     133.0       1.2
     134.0       1.7
     135.0       2.8
     137.0       4.5
     138.0       1.3
     139.0       1.0
     143.0       1.4
     144.0       6.8
     145.0       2.2
     147.0       1.1
     150.0       1.1
     151.0       4.1
     152.0       1.8
     155.0      11.4
     156.0       2.6
     157.0       6.6
     158.0      11.3
     159.0       5.6
     160.0       3.0
     161.0       1.9
     162.0       1.7
     163.0       2.8
     169.0       1.2
     170.0       1.5
     171.0      13.2
     172.0       2.1
     173.0       1.6
     176.0       4.5
     183.0       2.6
     184.0       2.8
     185.0       5.1
     186.0      10.0
     187.0      37.4
     188.0      57.3
     189.0      11.8
     190.0       3.7
     191.0       2.3
     199.0       3.7
     200.0       2.6
     201.0       2.6
     202.0       1.2
     203.0       1.2
     214.0       9.5
     215.0       5.0
     216.0       5.9
     217.0       7.9
     218.0      35.7
     219.0       5.6
     220.0       2.4
     243.0       5.0
     244.0     100.0
     245.0      15.5
     246.0       6.8
     261.0       1.8
     262.0      75.1
     263.0      11.2
     264.0       5.2
     270.0      14.1
     271.0       3.0
     272.0       1.1
     288.0      12.4
     289.0       2.4
     290.0       1.0
     306.0      10.6
     307.0       1.7
     308.0       1.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₄ H₁₀ O₆ S	0.040 g : 0.5 ml DMSO-d₆
5,5'-thiodisalicylic acid

    Assign.     Shift(ppm)

      A            11.
      B             7.779
      C             7.513
      D             7.005

     Hz     ppm     Int.

   3110.35   7.783    975
   3107.97   7.777   1000
   3104.31   7.768     27
   3008.51   7.528    651
   3005.95   7.522    643
   2999.72   7.506    714
   2997.34   7.500    729
   2803.73   7.016    990
   2799.70   7.006     31
   2798.78   7.004     33
   2795.12   6.994    935

in DMSO-d6