3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 51 0 1 0 0 0 0 0999 V2000
9.3136 0.1392 -0.0513 S 0 0 1 0 0 0 0 0 0 0 0 0
9.2388 1.1067 -1.1280 O 0 5 0 0 0 0 0 0 0 0 0 0
9.4896 0.5676 1.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 0.3575 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4162 -0.4061 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 -0.5441 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6880 0.4408 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 0.2082 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9746 -0.3637 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7306 -0.6551 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2454 0.4683 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0610 0.0978 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5279 -0.3608 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 -0.8045 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8034 0.4637 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5819 0.0191 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0805 -0.3758 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8305 -0.8330 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3121 0.4741 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0797 0.8733 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 1.1333 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -0.9114 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4473 -1.1978 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 -1.3218 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1283 -1.0590 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 0.9115 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6535 1.2531 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 0.9566 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 0.7669 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9814 -0.7935 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9818 -1.2057 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 -1.3798 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 -1.2420 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2668 1.2816 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2142 0.9363 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0949 0.6446 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 0.8507 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5594 -0.8382 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5023 -1.1684 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2827 -1.5454 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2564 -1.3554 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8523 1.2438 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7455 0.9776 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6273 0.5470 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5568 0.7930 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0250 -1.1773 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1768 -0.8518 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8240 -1.3346 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9060 -1.5901 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4123 1.2702 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2591 0.9349 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2148 -0.1437 0.2566 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 18 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
M CHG 1 2 -1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
hexadecane-1-sulfinate
4.2 InChI
InChI=1S/C16H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17)18/h2-16H2,1H3,(H,17,18)/p-1
4.3 InChIKey
HBTBNXFVJYRYGI-UHFFFAOYSA-M
4.4 Canonical SMILES
CCCCCCCCCCCCCCCCS(=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)
