3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
-0.2650 -1.3532 -0.9457 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0539 -3.4032 -0.4090 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2025 -1.6568 -0.1356 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.2026 1.8141 0.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0390 0.2021 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1389 -1.2388 1.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1452 -0.4265 -0.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8184 1.7601 -1.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 -1.1378 0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3207 0.2014 -0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7408 0.5448 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6253 1.3297 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 -0.2509 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1001 2.9143 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1607 -0.4398 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6495 3.3289 1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4359 0.1709 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4056 -2.0284 2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 -0.3311 -2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3048 0.0615 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8578 0.4047 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9380 1.6024 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 3.7535 -0.0472 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9225 2.6111 -0.2503 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1133 -0.2969 1.3770 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1380 -1.5114 0.0643 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1747 2.4934 2.2301 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8371 3.6182 2.4302 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3415 4.1696 1.6543 H 1 0 0 0 0 0 0 0 0 0 0 0
6.4891 0.0520 -1.3366 H 1 0 0 0 0 0 0 0 0 0 0 0
6.4648 1.2464 -0.0455 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3156 -0.2976 0.2007 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1531 -1.4089 3.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 -2.4023 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 -2.8672 2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7966 0.7017 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3621 -0.9831 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6731 -0.6041 -2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 10 1 0 0 0 0
2 3 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
M ISO 8 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2
M ISO 2 31 2 32 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
bis(1,1,2,2,2-pentadeuterioethyl) 2-dimethoxyphosphinothioylsulfanylbutanedioate
4.2 InChI
InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/i1D3,2D3,5D2,6D2
4.3 InChIKey
JXSJBGJIGXNWCI-JKSUIMTKSA-N
4.4 Canonical SMILES
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC
4.5 Isomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])OC(=O)CC(C(=O)OC([2H])([2H])C([2H])([2H])[2H])SP(=S)(OC)OC
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)
