3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
-5.1082 1.3299 0.5597 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1094 1.3275 -0.5621 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5233 -0.2427 -1.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5207 -0.2360 1.9527 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6941 0.9725 2.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6974 0.9648 -2.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2829 2.5187 0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1842 1.2279 -0.4075 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2843 2.5161 -0.6663 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1840 1.2288 0.4071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -1.3919 -0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 -1.3908 0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 -2.5965 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 -2.5979 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5995 -0.1848 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 -0.1867 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 -1.3934 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5580 -1.3892 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4492 -0.1602 -1.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4480 -0.1568 1.0117 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0524 -0.0788 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0533 -0.0804 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2464 -2.6728 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2038 -3.4888 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 0.7234 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2503 -0.0993 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2468 -2.6765 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 -3.4898 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2510 -0.1056 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1614 0.7225 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2351 -1.4441 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1658 -2.2941 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2285 -1.4380 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1670 -2.2890 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9285 0.7667 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9271 0.7741 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6774 -0.9574 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2837 -0.0034 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2867 -0.0102 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6804 -0.9595 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0299 -1.0504 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1304 -0.2464 2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3286 0.2183 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3317 0.2104 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 21 1 0 0 0 0
2 6 1 0 0 0 0
2 9 2 0 0 0 0
2 10 2 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 41 1 0 0 0 0
4 20 1 0 0 0 0
4 42 1 0 0 0 0
5 43 1 0 0 0 0
6 44 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 29 1 0 0 0 0
16 30 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
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid
4.2 InChI
InChI=1S/C10H22N2O8S2/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20)
4.3 InChIKey
LVQFQZZGTZFUNF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CC(CS(=O)(=O)O)O)CC(CS(=O)(=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)
