3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 52 0 0 0 0 0 0 0999 V2000
4.4849 1.8392 -0.1875 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6558 2.3079 1.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4704 2.5735 -0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 1.8992 -0.5273 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2531 0.0224 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4858 -0.0503 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9019 -0.2019 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 0.0859 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 -0.1960 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0366 -0.0668 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6392 -0.4852 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3601 0.0897 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8541 -0.4600 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5930 -0.1219 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1473 -0.8257 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9126 0.0623 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9381 0.1489 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1063 -0.1467 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5198 -2.1621 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 -0.2206 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7098 -2.5314 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5139 -1.5607 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 1.0004 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 -0.7261 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 0.7356 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4759 -1.0091 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9387 -1.1641 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 0.5672 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8532 -0.6721 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 1.0644 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 0.7825 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 -0.9400 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0087 -1.0532 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9898 0.6787 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5630 -1.4954 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 0.1651 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4021 1.0912 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3884 -0.6275 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 0.4931 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6806 -1.1863 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5544 0.5815 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5574 -1.1308 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9681 -0.6480 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9585 1.0701 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0399 -0.0112 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0953 0.5708 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1050 -1.1570 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 -2.9283 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7785 0.5095 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0100 -3.5749 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4405 -1.8487 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 2.2346 1.7344 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 4 2 0 0 0 0
1 17 1 0 0 0 0
2 52 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 2 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-dodecylbenzenesulfonic acid
4.2 InChI
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)
4.3 InChIKey
WBIQQQGBSDOWNP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC1=CC=CC=C1S(=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)
