3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
5.9245 -0.3915 -0.6626 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6487 -2.6358 -0.4212 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8122 -2.7743 -0.1651 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5787 -1.9125 1.4135 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9504 2.4546 0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0893 1.6288 -0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9667 -0.5812 -2.1060 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0332 0.2719 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 -2.4357 0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2934 -2.4445 -0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8488 -0.3451 0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1790 -0.3969 -0.3930 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0610 -2.3679 0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6073 0.3849 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2140 2.2611 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2253 1.7830 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 1.5590 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6293 -0.0996 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4518 0.4515 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 0.6027 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0289 0.3945 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 1.7871 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8204 -1.7498 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0083 3.5221 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3487 0.3844 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 1.1920 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1721 1.0578 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 1.8653 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2612 -1.7782 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7334 -1.9884 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4004 0.3008 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1181 1.9173 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7673 -0.9622 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 0.2315 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3833 -0.1887 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2225 1.2521 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 4.3407 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 3.3835 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 3.8346 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 1.0033 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1450 2.4396 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0780 -3.3735 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8575 0.7156 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1107 -0.3762 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1650 1.1218 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 19 1 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 21 2 0 0 0 0
9 23 2 0 0 0 0
10 29 2 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 21 1 0 0 0 0
12 29 1 0 0 0 0
12 31 1 0 0 0 0
13 23 1 0 0 0 0
13 29 1 0 0 0 0
13 42 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 20 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 34 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 27 1 0 0 0 0
25 35 1 0 0 0 0
26 28 2 0 0 0 0
26 36 1 0 0 0 0
27 40 1 0 0 0 0
28 41 1 0 0 0 0
31 43 1 0 0 0 0
31 44 1 0 0 0 0
31 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
4.2 InChI
InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
4.3 InChIKey
VBUNOIXRZNJNAD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
