3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 16 0 0 0 0 0 0 0999 V2000
1.5210 0.1520 -0.0163 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5112 -1.1247 0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5906 1.0080 1.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 0.6762 -1.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6414 0.3659 -0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 0.2137 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0054 -0.7333 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5134 -0.5578 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 0.8780 0.8699 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1433 0.8581 -0.8894 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0190 -1.3984 -0.8576 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0154 -1.3397 0.9235 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5740 -1.2089 -0.8777 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5758 -1.1924 0.8917 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5111 -0.1630 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6096 0.9428 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5790 -1.7481 -0.5524 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 7 1 0 0 0 0
2 17 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
M ISO 6 9 2 10 2 11 2 12 2 13 2 14 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-amino-1,1,2,2,3,3-hexadeuteriopropane-1-sulfonic acid
4.2 InChI
InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)/i1D2,2D2,3D2
4.3 InChIKey
SNKZJIOFVMKAOJ-NMFSSPJFSA-N
4.4 Canonical SMILES
C(CN)CS(=O)(=O)O
4.5 Isomeric SMILES
[2H]C([2H])(C([2H])([2H])N)C([2H])([2H])S(=O)(=O)O
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)