3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
0.5087 2.4812 0.2468 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4053 3.0852 -1.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 3.2513 1.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 1.1720 -1.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 -3.5745 -0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0506 0.6896 0.3526 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9879 1.7654 0.6605 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 -1.4383 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1269 0.0652 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 -2.1666 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 1.0534 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7185 -3.6691 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9201 1.1991 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6710 0.3957 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2266 0.5826 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1689 -1.2035 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4844 -0.7327 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0399 -0.5459 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 -2.4101 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0046 -1.6305 -1.0866 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7553 -1.8429 -1.1163 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0504 0.2719 0.1855 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2157 0.5294 -1.3540 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0066 -1.8050 1.4081 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7649 -1.9607 1.4017 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1199 0.7555 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2524 1.7814 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 -3.9114 0.0802 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6719 -4.1707 1.6036 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5717 -4.0764 0.0802 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1440 0.7427 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1345 1.0741 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5765 -1.2381 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5646 -0.9037 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6597 -2.3543 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7086 -2.5040 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 -4.3362 -0.3502 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 7 1 0 0 0 0
1 11 1 0 0 0 0
4 13 2 0 0 0 0
5 19 1 0 0 0 0
5 37 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
M ISO 8 20 2 21 2 22 2 23 2 24 2 25 2 28 2 29 2
M ISO 1 30 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea
4.2 InChI
InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)/i1D3,2D2,3D2,8D2
4.3 InChIKey
SJRHYONYKZIRPM-WRMMWXQOSA-N
4.4 Canonical SMILES
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO
4.5 Isomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])NC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO
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)
