3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
5.9992 0.3437 0.1474 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7165 0.3480 2.3717 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9682 0.1398 0.4489 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 -0.9221 -0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 1.3821 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4375 -0.3794 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7986 1.4689 -0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0964 2.5366 0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1870 -1.0361 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 0.1591 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6631 -1.0063 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6375 -0.9566 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0865 0.2167 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 -2.2078 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0363 -2.1682 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 0.1808 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3875 -2.3220 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 1.4588 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8549 -1.6974 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5037 2.6525 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2472 -1.9183 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1695 3.7272 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3971 1.1818 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 -3.1781 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 -3.0915 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0944 -3.0109 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4756 -2.2342 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1585 -2.7833 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8584 -1.8324 1.3758 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1589 -2.4161 -0.1526 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2106 2.9897 0.8572 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5785 2.4465 -0.1455 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2593 -1.7728 -1.3468 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.6010 -2.9284 -0.0369 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9499 -1.1946 0.1643 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4430 3.4036 -2.1632 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0926 3.9254 -1.1637 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6979 4.6571 -0.9255 H 1 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 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
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
8 18 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 22 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
M ISO 8 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2
M ISO 2 37 2 38 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioyloxy]-3-chloro-4-methylchromen-2-one
4.2 InChI
InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3/i1D3,2D3,4D2,5D2
4.3 InChIKey
BXNANOICGRISHX-IZUSZFKNSA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C
4.5 Isomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])OP(=S)(OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C)OC([2H])([2H])C([2H])([2H])[2H]
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)
