3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
2.3034 -3.2501 2.9469 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 -3.9912 -2.2633 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0295 2.5829 -1.8502 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 0.9721 -1.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2393 2.8018 -2.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2683 3.1866 -2.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7434 -2.2951 1.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6311 -2.7321 -0.7362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0417 0.4897 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 1.7617 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2948 -0.2767 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 -0.3984 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1747 2.9431 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2301 -1.2463 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1700 -1.5849 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5190 0.0081 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3909 -0.0039 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2386 1.8556 1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6718 -0.6726 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5366 -0.7915 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3146 4.2022 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9685 -0.3500 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7930 -0.3482 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3830 -1.9270 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 -2.3724 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6037 -1.6402 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4990 -1.9758 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3880 3.1159 2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0934 -1.5340 1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1137 -1.9866 -1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4263 4.2802 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3992 1.1102 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 -0.6587 -2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3081 0.9969 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6414 -0.2715 2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5893 0.7679 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 0.9193 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1758 1.0061 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3328 5.0952 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7725 -0.9674 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 -1.0717 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4647 3.1955 3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5601 -2.4169 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0488 -1.7734 2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8038 -0.7272 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7409 -1.1732 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6894 -2.6622 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0751 -2.5237 -2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5375 5.2481 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7112 1.8215 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3956 1.2868 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 1.3398 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6613 -1.7018 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9364 -0.5004 -2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2375 -0.0208 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4390 0.9524 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2781 1.2441 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6224 1.8216 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9260 0.4997 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6028 -0.0364 2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2950 -1.2290 2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5186 -2.9285 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 -3.5143 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
7 26 1 0 0 0 0
7 62 1 0 0 0 0
8 27 1 0 0 0 0
8 63 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 18 2 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 21 2 0 0 0 0
14 24 1 0 0 0 0
14 29 1 0 0 0 0
15 25 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 28 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
20 23 1 0 0 0 0
20 27 1 0 0 0 0
21 31 1 0 0 0 0
21 39 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 40 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
28 31 2 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol
4.2 InChI
InChI=1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3
4.3 InChIKey
NUHCTOLBWMJMLX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C
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)
