3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
0.0999 2.3570 -1.8467 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 0.7506 -1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 2.5569 -2.5737 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3535 2.9706 -2.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6595 -2.4714 1.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5233 -3.0340 -0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0524 0.2768 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1778 1.5535 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2885 -0.4724 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1750 -0.6258 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1940 2.7284 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 -1.4332 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0845 -1.8163 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5414 -0.1830 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 -0.2439 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3558 1.6573 1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6762 -0.8509 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5253 -1.0483 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 3.9903 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0064 -0.5268 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8235 -0.6219 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3108 -2.1011 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2115 -2.6208 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5610 -1.8099 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4321 -2.2368 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5485 2.9207 2.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1516 -1.7617 1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 -2.2480 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5586 4.0782 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4154 0.9383 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0700 -0.8502 -1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3297 0.7116 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7575 -0.5340 2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6471 0.5699 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5114 0.6813 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3171 0.8145 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3708 4.8781 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8035 -1.1151 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6190 -1.3395 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2295 -2.8523 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1481 -3.5504 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 3.0081 3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 -2.1070 2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 -0.9606 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6108 -2.6119 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7680 -1.4503 -2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8368 -2.7825 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0145 -2.9667 -2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7044 5.0487 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3983 1.1777 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 1.6405 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4313 1.1187 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8088 -1.8985 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0814 -0.6837 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3852 -0.2264 -2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6681 1.5478 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3248 0.9482 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4035 0.6580 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7455 -0.3053 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 0.2462 2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4253 -1.4857 2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2071 -2.7355 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9976 -3.1048 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
5 24 1 0 0 0 0
5 62 1 0 0 0 0
6 25 1 0 0 0 0
6 63 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 16 2 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 19 2 0 0 0 0
12 22 2 0 0 0 0
12 27 1 0 0 0 0
13 23 2 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 26 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 24 2 0 0 0 0
18 21 1 0 0 0 0
18 25 2 0 0 0 0
19 29 1 0 0 0 0
19 37 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 38 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
26 29 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol
4.2 InChI
InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3
4.3 InChIKey
PRZSXZWFJHEZBJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O
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)
