3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
0.5358 2.4698 -1.7321 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 0.8858 -1.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6590 3.2596 -1.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7211 2.5939 -2.5529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4544 -4.2864 -0.2112 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3487 -0.7511 0.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1424 0.3409 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7700 1.4488 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0079 2.6424 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0338 -0.9112 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3405 0.0429 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1286 1.3818 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5747 3.7652 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6959 -2.0014 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0494 -0.8070 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1825 -0.9597 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 0.6220 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7016 2.5029 2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5053 -3.1373 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3956 -1.0771 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9219 3.6860 1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 -2.0958 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3270 0.3516 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6530 -3.1847 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0344 -0.4978 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 -4.2941 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1371 -1.9898 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 0.4765 2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1797 -1.9746 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5542 -1.2582 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7491 4.6701 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4735 -0.1227 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 1.2972 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9811 2.4559 3.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3705 4.5426 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 -2.1184 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8134 0.8113 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 -5.1906 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9132 -4.4908 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 -4.1091 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 -2.8609 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 -1.4643 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5009 -2.3595 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1996 -4.1371 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6172 -0.2643 1.5639 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 9 1 0 0 0 0
2 7 1 0 0 0 0
5 24 1 0 0 0 0
5 44 1 0 0 0 0
6 25 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
13 21 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 29 1 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
16 22 2 0 0 0 0
16 32 1 0 0 0 0
17 23 2 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 24 2 0 0 0 0
19 26 1 0 0 0 0
20 25 2 0 0 0 0
20 27 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenol
4.2 InChI
InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3
4.3 InChIKey
OBRMNDMBJQTZHV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4)O)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)
