3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-2.6109 0.2947 0.8849 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.1918 0.1598 -0.9452 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7756 -0.4402 -0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2502 1.6987 0.9291 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5419 -0.5489 2.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4749 1.1760 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6831 -0.9631 -0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 1.0885 -0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7108 -0.9680 -0.1841 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2383 0.8904 -0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 0.2531 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3367 -1.0247 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4238 -0.6193 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4134 0.4981 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4807 -2.1359 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9972 0.3125 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0982 -1.9138 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2894 0.2541 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0849 -0.8283 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7784 1.3052 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4100 -0.8604 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1035 1.2731 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9192 0.1903 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4747 0.2425 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8133 0.6654 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0324 1.5118 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8445 2.0981 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8766 -3.1456 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 -2.7670 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7058 -1.6600 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1586 2.1530 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2586 1.9058 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0450 -1.7040 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5001 2.0900 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9658 0.0250 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4997 1.5141 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 0.1162 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 18 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 24 2 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
20 22 2 0 0 0 0
20 31 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate
4.2 InChI
InChI=1S/C15H12FN3O5S/c1-23-15(20)19-14-17-12-7-4-10(8-13(12)18-14)24-25(21,22)11-5-2-9(16)3-6-11/h2-8H,1H3,(H2,17,18,19,20)
4.3 InChIKey
ZVIDWFUBDDXAJA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)F
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)
