3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-4.1646 0.2158 -0.3168 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3095 2.9652 -0.4567 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 3.6062 0.0511 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4031 -0.4828 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6120 1.6213 -1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8291 0.0934 0.9656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 -0.8376 -1.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0504 -1.5179 1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -0.6991 1.9679 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1565 -2.8984 -1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 -1.5964 0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1194 1.3234 -1.2366 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4661 0.6350 -0.0381 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3332 1.7710 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6509 -0.5882 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 2.3146 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9099 -2.9424 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 -3.6724 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 -1.5920 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 -2.6954 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5564 2.1486 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6982 1.9239 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4394 0.7786 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 0.2202 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0219 -0.0946 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1314 0.9492 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 2.5986 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 1.4114 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 3.1274 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 1.5365 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 -2.8228 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 -3.4690 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8326 -4.5788 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1893 -3.9302 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2743 1.7701 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0210 2.6070 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 0.5659 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4967 -0.4288 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5824 -0.9946 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 13 1 0 0 0 0
2 3 1 0 0 0 0
2 16 1 0 0 0 0
3 21 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 35 1 0 0 0 0
8 15 2 0 0 0 0
9 19 2 0 0 0 0
10 20 2 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 24 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
4.2 InChI
InChI=1S/C13H14N2O7S3/c16-11-4-5-12(17)15(11)22-13(18)9(25(19,20)21)6-8-23-24-10-3-1-2-7-14-10/h1-3,7,9H,4-6,8H2,(H,19,20,21)
4.3 InChIKey
FUHCFUVCWLZEDQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)N(C1=O)OC(=O)C(CCSSC2=CC=CC=N2)S(=O)(=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)
