3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
0.1996 -2.2244 -1.7179 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0295 -0.6039 -1.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4338 -2.4934 -2.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0737 -2.7966 -2.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3582 1.7350 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8943 3.9160 0.6321 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0187 -0.1463 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 -1.3872 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4576 0.3732 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0494 0.9419 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4550 -2.5635 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5465 -1.4548 2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 1.3747 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2811 0.8687 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7760 -3.7932 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 -0.1677 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 2.0183 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 -2.6864 2.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9816 -3.8468 1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 1.8327 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2366 1.8665 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0888 1.9719 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5979 -0.2720 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5911 0.2904 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 3.0161 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 1.2906 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9633 2.9402 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 -0.5698 2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8703 -4.6807 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9690 -0.9535 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1539 2.1008 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 -2.7443 3.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2356 -4.7912 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6504 2.6123 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1980 1.8200 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6762 2.6819 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2633 2.5627 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 1.2394 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 -1.2078 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 -0.2114 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 -0.1809 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 -0.1419 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5112 3.8447 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7804 1.2507 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 4.5794 1.2472 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 26 1 0 0 0 0
5 44 1 0 0 0 0
6 27 1 0 0 0 0
6 45 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 12 2 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 24 2 0 0 0 0
16 30 1 0 0 0 0
17 25 2 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 26 2 0 0 0 0
20 34 1 0 0 0 0
21 27 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[3-(4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methylphenol
4.2 InChI
InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3
4.3 InChIKey
OLQIKGSZDTXODA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C=C4)O)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)
