4-Chloro-5-sulphamoylbenzoic acid(1205-30-7) ¹H NMR

Product Name4-Chloro-5-sulphamoylbenzoic acid

CAS 1205-30-7

Molecular FormulaC7H6ClNO4S

Molecular Weight235.64

InChIInChI=1S/C7H6ClNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)

InChIKey FHQAWINGVCDTTG-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC=C(Cl)C(S(N)(=O)=O)=C1

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Mass

MS-IW-3630          
3-sulfamoyl-4-chlorobenzoic acid
C7H6ClNO4S          (Mass of molecular ion:    235)

   Source Temperature: 150 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      16.0       1.3
      17.0       1.9
      18.0       7.7
      28.0       3.9
      32.0       1.3
      36.0       2.5
      37.0       2.6
      38.0       3.2
      39.0       4.7
      44.0       3.4
      45.0       6.3
      46.0       1.6
      47.0       1.0
      48.0       4.3
      49.0       2.7
      50.0      13.6
      51.0       7.3
      52.0       1.5
      53.0       4.4
      55.0       2.1
      61.0       3.2
      62.0       4.8
      63.0      18.4
      64.0      25.2
      65.0       3.2
      66.0       1.7
      68.0       1.1
      69.0       3.7
      72.0       1.2
      73.0      21.0
      74.0      33.4
      75.0      47.6
      76.0       4.6
      77.0       1.4
      79.0       1.2
      80.0       4.6
      81.0       1.2
      84.0       7.3
      85.0       3.4
      86.0       2.8
      87.0       2.6
      89.0       1.1
      90.0       4.5
      91.0       3.9
      92.0       4.4
      93.0       1.1
      95.0       2.4
      97.0       1.2
      98.0       1.7
      99.0      91.8
     100.0       6.7
     101.0      30.6
     102.0       3.1
     103.0       2.1
     107.0       1.3
     108.0       2.7
     109.0      12.1
     110.0      15.4
     111.0       7.7
     112.0       5.4
     113.0       1.6
     115.0       3.2
     117.0       1.3
     118.0       1.1
     119.0       2.5
     120.0       1.3
     124.0       1.3
     125.0       2.0
     126.0       6.6
     127.0      15.3
     128.0       3.7
     129.0       5.5
     135.0       1.4
     136.0      11.4
     137.0       4.4
     138.0       2.7
     139.0       4.3
     140.0       1.3
     141.0       1.9
     142.0       1.7
     143.0       3.6
     144.0       1.6
     145.0       1.3
     152.0       4.8
     153.0       6.1
     154.0       5.7
     155.0      73.2
     156.0       8.7
     157.0      24.3
     158.0       2.6
     171.0      39.2
     172.0      67.2
     173.0      18.7
     174.0      22.4
     175.0       2.5
     190.0       1.0
     200.0      15.9
     201.0       1.8
     218.0       8.3
     219.0      24.3
     220.0       5.2
     221.0       9.2
     234.0       1.0
     235.0     100.0
     236.0       9.5
     237.0      37.8
     238.0       3.5
     239.0       1.8

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₆ Cl N O₄ S	0.042 g : 0.5 ml DMSO-d₆
3-sulfamoyl-4-chlorobenzoic acid

    Assign.     Shift(ppm)

      A            13.6
      B             8.541
      C             8.124
      D             7.82
      E             7.801
     
     J(B,C)=2.1HZ
     J(C,E)=8.3HZ

     Hz     ppm     Int.

   3414.67   8.545    765
   3412.53   8.539    774
   3252.49   8.139    478
   3250.35   8.133    467
   3246.93   8.125     32
   3244.15   8.118    491
   3242.01   8.113    501
   3124.27   7.818    987
   3121.50   7.811   1000
   3113.16   7.790    731

in DMSO-d6