3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
-0.9222 -0.9098 -1.3367 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3425 0.8058 -1.7388 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 -1.1326 1.1754 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 -1.2278 -0.3894 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1760 1.4347 -1.3738 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 2.2602 0.1749 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7120 1.3992 1.8144 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2795 -0.0857 1.9345 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 0.2123 1.8843 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 1.5059 1.1796 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6913 2.3826 -0.4994 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0545 2.3776 1.1885 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8949 -1.1066 1.4707 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2827 -1.7062 0.1492 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1940 2.0217 -1.1883 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9759 0.2803 -1.6336 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6257 -1.8935 -1.0049 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3689 -0.3968 -1.9326 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1828 0.8124 1.0554 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9601 -0.9527 0.6865 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9074 0.2471 -2.0031 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7552 1.6118 -0.7711 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2483 0.5622 -1.5178 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0113 -1.2000 -1.8330 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2176 1.2508 0.0903 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7506 0.4982 1.5031 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1019 -2.4759 0.2481 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5380 -1.7678 -1.2204 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2771 -2.1057 0.5876 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7801 -1.2754 -0.7597 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.9692 -1.0051 1.3959 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3468 -1.2384 2.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1580 0.3665 0.6417 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3346 0.1705 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6710 -0.3635 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4445 1.1032 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5291 0.6257 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 0.5422 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4522 1.5596 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1802 -0.7035 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5420 0.9697 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1136 -0.6435 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5785 0.0900 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2661 0.3503 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6360 -0.4639 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3148 0.2481 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6959 -1.3497 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0842 -1.0474 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4858 -0.6374 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8525 -0.7747 2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 34 1 0 0 0 0
3 35 1 0 0 0 0
4 35 1 0 0 0 0
5 36 1 0 0 0 0
6 36 1 0 0 0 0
7 37 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 48 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
33 49 2 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
43 45 1 0 0 0 0
44 46 1 0 0 0 0
45 47 1 0 0 0 0
46 48 1 0 0 0 0
47 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluorohexadecanoic acid
4.2 InChI
InChI=1S/C16HF31O2/c17-2(18,1(48)49)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h(H,48,49)
4.3 InChIKey
OJMBMWRMTMHMSZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)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)
