3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
7.8310 2.0605 -0.0617 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6272 -0.0764 0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4800 2.9628 -1.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8397 2.2558 1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3051 -2.9053 -0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1452 0.6206 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 -0.5189 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2905 0.3014 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0723 -1.7881 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3708 -0.1376 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0419 0.7000 -1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7064 -1.4201 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9739 -0.1498 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7556 -2.2393 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5236 2.0055 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 1.6641 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1821 -2.6795 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6664 -1.8905 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7628 -1.0993 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 -1.6973 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 -0.7726 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1948 0.4289 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4112 -1.1401 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4381 0.9491 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2850 1.2988 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5012 -0.2702 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1050 3.5376 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9186 0.4516 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1114 -1.0911 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0578 -0.3570 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1820 1.3147 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6965 -0.2644 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4449 1.1993 -2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1801 0.5038 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 -3.2296 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 2.3839 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7007 2.0316 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 1.6503 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 -2.5347 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0974 -2.5221 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 -3.7318 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7853 -2.9697 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 -0.0213 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7261 3.8450 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 0.7205 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4735 -2.0836 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2196 2.2368 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3910 -0.5592 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3468 3.9789 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8920 4.2778 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6542 3.2842 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 27 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 15 1 0 0 0 0
3 44 1 0 0 0 0
4 15 2 0 0 0 0
5 20 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 14 2 0 0 0 0
9 17 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
4.2 InChI
InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+
4.3 InChIKey
AFLFKFHDSCQHOL-IZZDOVSWSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1OC(C)(C)C(=O)O)C)C=CC(=O)C2=CC=C(C=C2)SC
4.5 Isomeric SMILES
CC1=CC(=CC(=C1OC(C)(C)C(=O)O)C)/C=C/C(=O)C2=CC=C(C=C2)SC
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)
