METHYLTHIOMETHYL P-TOLYL SULFONE(59662-65-6) 13C NMR
Product NameMETHYLTHIOMETHYL P-TOLYL SULFONE
CAS59662-65-6
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
-
MassMS-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
KBr disc
nujol mull
