4-Methylsulphonylbenzoic acid(4052-30-6) IR1
Product Name4-Methylsulphonylbenzoic acid
CAS4052-30-6
Molecular FormulaC8H8O4S
Molecular Weight200.21
InChIInChI=1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey AJBWNNKDUMXZLM-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(S(C)(=O)=O)C=C1
-
MassMS2014-05039CW p-mesylbenzoic acid C8H8O4S (Mass of molecular ion: 200)
Source Temperature: 250 °C Sample Temperature: 25 °C Direct, 70 eV
15.0 2.0 27.0 1.0 38.0 1.2 39.0 7.6 45.0 2.6 50.0 13.5 51.0 9.0 53.0 2.4 62.0 1.1 63.0 4.1 64.0 1.9 65.0 51.2 66.0 3.0 69.0 1.2 73.0 1.0 74.0 7.7 75.0 11.4 76.0 13.1 77.0 2.6 79.0 1.9 81.0 5.6 91.0 1.0 92.0 1.5 93.0 8.9 103.0 5.0 104.0 4.5 107.0 1.1 109.0 4.5 120.0 3.1 121.0 94.6 122.0 7.3 137.0 6.7 138.0 100.0 139.0 7.7 140.0 1.0 169.0 2.9 183.0 2.2 185.0 43.7 186.0 3.8 187.0 2.4 200.0 40.6 201.0 4.1 202.0 2.3
400 MHz in DMSO-d6
90 MHz in DMSO-d6
-
1H NMR 399.65 MHz C8 H8 O4 S 0.040 g : 0.5 ml DMSO-d6 p-mesylbenzoic acid 
Assign. Shift(ppm)
A 14. B *1 8.195 C *1 8.084 D 3.306
Hz ppm Int.3281.76 8.212 37 3280.05 8.208 213 3278.13 8.203 90 3273.43 8.191 93 3271.50 8.186 311 3269.79 8.182 74 3236.25 8.098 58 3234.54 8.094 312 3232.61 8.089 106 3227.70 8.077 75 3225.99 8.073 213 3224.28 8.068 46 1321.64 3.307 1000
-
1H NMR 89.56 MHz C8 H8 O4 S 0.037 g : 0.5 ml DMSO-d6 p-mesylbenzoic acid Assign. Shift(ppm)
A 13. B *1 8.16 C *1 8.09 D 3.289
Hz ppm Int.738.91 8.251 86 738.03 8.241 51 736.60 8.225 34 732.54 8.180 49 730.23 8.154 365 725.83 8.105 355 723.96 8.084 43 723.30 8.077 53 719.12 8.030 32 717.81 8.015 61 716.93 8.006 79 294.60 3.290 1000
in DMSO-d6
KBr disc
nujol mull
