3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
3.6146 -1.7371 0.6817 S 0 0 1 0 0 0 0 0 0 0 0 0
-1.0811 -3.1918 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0725 0.0967 3.2111 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2390 -1.2507 1.9531 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 -0.9025 0.2525 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2862 0.1087 1.1629 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3411 -1.8970 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 -2.2330 1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 -2.1140 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 -0.4428 2.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8429 -1.3347 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 -0.8354 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 1.5003 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0456 -1.7816 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0122 2.4416 1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7860 0.1760 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4144 1.9258 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0460 -0.5339 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1838 -1.7165 -2.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9642 3.8008 1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9242 0.2409 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 3.2851 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1231 -0.7054 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1411 4.2225 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4405 0.7462 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9803 -0.8977 -1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7739 1.6766 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3139 0.0329 -2.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7107 1.3200 -2.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8389 -2.5101 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2614 -3.2844 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6032 -2.1211 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7648 -0.2781 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 -1.4689 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3264 -2.5578 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9185 2.1762 2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7242 0.8872 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5071 1.2400 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 -2.4467 -3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 4.5322 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6649 1.0173 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 3.6130 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0101 -0.6557 -2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 5.2806 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4918 1.0492 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6722 -1.8967 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0812 2.6794 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2643 -0.2445 -3.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9698 2.0447 -3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 9 2 0 0 0 0
3 10 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 13 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
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
16 21 2 0 0 0 0
16 37 1 0 0 0 0
17 22 2 0 0 0 0
17 38 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione
4.2 InChI
InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
4.3 InChIKey
MBGGBVCUIVRRBF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4
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)
