3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
-0.1316 2.5980 0.2311 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3038 3.1628 -1.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 3.4448 1.3501 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1388 0.9674 -1.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1361 -2.2516 -1.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7390 -2.1126 0.8301 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4089 0.3314 0.3348 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 1.6874 0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9717 -1.9099 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3806 -0.4466 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8177 -2.6022 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0912 1.3257 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4689 -4.0733 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3535 0.9839 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8239 0.9733 1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 0.6763 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0256 -0.6782 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7911 -0.0286 1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 -0.3256 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0345 -1.7224 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0264 -1.9804 -1.0672 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7304 -2.4341 -1.1084 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3297 -0.3622 0.1573 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5224 -0.0136 -1.3790 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7503 -2.5158 1.4109 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0306 -2.1175 1.4298 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4975 0.4016 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 -4.1943 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3636 -4.5495 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2515 -4.6031 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 1.6809 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6532 1.4609 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 0.9333 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3502 -0.2898 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4429 -0.8057 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8188 -2.9546 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
4 14 2 0 0 0 0
5 20 1 0 0 0 0
5 36 1 0 0 0 0
6 20 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
M ISO 6 21 2 22 2 23 2 24 2 25 2 26 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-(1,1,2,2,3,3-hexadeuteriobutylcarbamoylsulfamoyl)benzoic acid
4.2 InChI
InChI=1S/C12H16N2O5S/c1-2-3-8-13-12(17)14-20(18,19)10-6-4-9(5-7-10)11(15)16/h4-7H,2-3,8H2,1H3,(H,15,16)(H2,13,14,17)/i2D2,3D2,8D2
4.3 InChIKey
GCMVATDSSHTCOS-KMQVRKNJSA-N
4.4 Canonical SMILES
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C(=O)O
4.5 Isomeric SMILES
[2H]C([2H])(C)C([2H])([2H])C([2H])([2H])NC(=O)NS(=O)(=O)C1=CC=C(C=C1)C(=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)
