3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 44 0 0 0 0 0 0 0999 V2000
-0.4934 0.0367 -2.3727 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.8705 0.3230 2.1111 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 1.9574 -1.3974 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0533 -2.4898 -1.3920 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 5.1696 1.2007 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 -5.2211 1.2106 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3148 0.0275 2.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 -0.1591 -0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1991 0.1502 3.6011 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2778 4.5160 -0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6739 -4.8888 -0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3183 -0.8046 -3.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1809 1.0872 -3.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 0.0044 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3213 0.0914 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 1.2093 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7373 -1.3029 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2971 0.1549 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0832 1.0541 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 -1.3023 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 0.1143 2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 0.1147 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5365 2.5030 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2110 -2.5385 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6454 0.2427 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0312 0.2033 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8781 2.1605 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5787 -2.5020 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0096 0.2667 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 3.6061 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8603 -3.7353 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5032 3.4349 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 -3.7169 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4905 0.2336 -2.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3809 2.6507 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7183 -2.5664 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 0.3400 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0462 4.2089 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1568 -5.6234 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6230 -0.7784 -4.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 25 1 0 0 0 0
3 27 1 0 0 0 0
4 28 1 0 0 0 0
5 30 1 0 0 0 0
6 31 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 2 0 0 0 0
10 32 1 0 0 0 0
10 38 1 0 0 0 0
11 33 1 0 0 0 0
11 39 1 0 0 0 0
12 34 1 0 0 0 0
12 40 1 0 0 0 0
13 34 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 22 2 0 0 0 0
16 19 1 0 0 0 0
16 23 2 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 27 2 0 0 0 0
20 28 2 0 0 0 0
22 26 1 0 0 0 0
23 30 1 0 0 0 0
23 35 1 0 0 0 0
24 31 1 0 0 0 0
24 36 1 0 0 0 0
25 29 1 0 0 0 0
26 29 2 0 0 0 0
26 34 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
29 37 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
4.2 InChI
InChI=1S/C21H6Cl6O7/c22-7-1-4(19(30)31)12(25)11-10(7)20(32)34-21(11)5-2-8(23)15(28)13(26)17(5)33-18-6(21)3-9(24)16(29)14(18)27/h1-3,28-29H,(H,30,31)
4.3 InChIKey
AFBUYXUHQACBAO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C(=C2C(=C1Cl)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Cl)O)Cl)Cl)O)Cl)Cl)C(=O)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)
