3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-2.6662 3.9354 -1.9063 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.6282 3.4155 2.4249 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.2515 -2.5517 -1.7871 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 -0.9315 -1.6507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8916 -3.1322 -2.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 -2.8174 -2.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7189 2.7185 0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8165 2.5574 0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0130 -0.4256 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0464 -1.6838 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 -2.8813 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2619 0.4265 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3075 0.3830 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2216 -1.7511 1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3020 0.0370 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 0.1371 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0943 -4.1319 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3821 1.5909 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 1.3636 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2325 -3.0020 2.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4602 0.8100 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5823 0.8700 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 -4.1834 1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5401 2.3640 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5610 2.0965 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5792 1.9736 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6593 1.8498 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5609 0.3736 1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7466 0.5894 -1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 -0.8528 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2521 -0.8692 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 -0.6304 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2073 -5.0378 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5780 1.8916 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5393 1.5532 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 -3.0591 3.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 -5.1432 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7606 1.1443 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4748 0.1850 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3118 -0.5490 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6076 0.2604 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5262 -0.1993 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 1.4880 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6321 3.4857 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6950 3.1908 1.1201 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 11 1 0 0 0 0
4 9 1 0 0 0 0
7 26 1 0 0 0 0
7 44 1 0 0 0 0
8 27 1 0 0 0 0
8 45 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 20 1 0 0 0 0
14 30 1 0 0 0 0
15 21 2 0 0 0 0
15 31 1 0 0 0 0
16 22 2 0 0 0 0
16 32 1 0 0 0 0
17 23 1 0 0 0 0
17 33 1 0 0 0 0
18 24 1 0 0 0 0
18 34 1 0 0 0 0
19 25 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
23 37 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
28 38 1 0 0 0 0
28 39 1 0 0 0 0
28 40 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-6-methylphenol
4.2 InChI
InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3
4.3 InChIKey
ABIUHPWEYMSGSR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br
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)
