3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
9.0363 2.8622 -1.2580 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-9.3331 2.8583 0.3093 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9385 -3.2300 0.9097 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 -3.3224 -0.7361 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 2.0153 2.1898 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.0324 2.8856 -0.8331 P 0 0 0 0 0 0 0 0 0 0 0 0
1.1320 1.0576 -0.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3869 1.0882 -0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8798 -3.1140 -0.4203 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6813 -2.9590 0.5518 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5887 -2.5090 1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 -4.6311 1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3865 -2.7956 -1.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4044 -4.7326 -0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0785 1.8438 3.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7353 3.6228 2.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2301 1.9420 -1.8778 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5291 4.0922 -1.7937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6755 1.2718 2.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1765 3.3581 0.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 -0.3245 -0.9430 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6822 -0.2382 0.5835 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0501 -0.0137 0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2893 -0.1247 -0.5055 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 -0.9723 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1035 -2.3819 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4822 -2.3416 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2750 -2.3988 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0796 -0.3026 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3160 -0.2738 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0991 -3.0804 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2965 -3.0516 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 -1.0126 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 -0.9554 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2338 0.6750 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4822 0.5932 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7506 1.6339 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5016 1.9827 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8933 0.3921 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6537 -0.0959 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9268 2.3099 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6926 2.6830 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0691 1.0683 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8446 0.6045 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5860 2.0271 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8640 1.9940 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 -4.1633 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2773 -4.1352 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 1.3179 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5480 1.4607 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7438 -3.5859 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9544 -2.0153 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5389 -0.3557 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6557 -1.1770 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3259 3.0565 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7050 3.7663 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5743 0.8359 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7497 0.0545 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8307 1.9696 4.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2595 4.0504 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3505 2.2337 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 4.7510 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 45 1 0 0 0 0
2 46 1 0 0 0 0
3 9 1 0 0 0 0
3 11 2 0 0 0 0
3 12 2 0 0 0 0
3 27 1 0 0 0 0
4 10 1 0 0 0 0
4 13 2 0 0 0 0
4 14 2 0 0 0 0
4 28 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 19 2 0 0 0 0
5 37 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 20 2 0 0 0 0
6 38 1 0 0 0 0
7 29 1 0 0 0 0
7 49 1 0 0 0 0
8 30 1 0 0 0 0
8 50 1 0 0 0 0
9 51 1 0 0 0 0
10 52 1 0 0 0 0
15 59 1 0 0 0 0
16 60 1 0 0 0 0
17 61 1 0 0 0 0
18 62 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
25 26 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 32 2 0 0 0 0
27 34 1 0 0 0 0
28 31 1 0 0 0 0
28 33 2 0 0 0 0
29 33 1 0 0 0 0
30 34 2 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
35 37 2 0 0 0 0
35 39 1 0 0 0 0
36 38 2 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
38 42 1 0 0 0 0
39 43 2 0 0 0 0
39 53 1 0 0 0 0
40 44 2 0 0 0 0
40 54 1 0 0 0 0
41 45 2 0 0 0 0
41 55 1 0 0 0 0
42 46 2 0 0 0 0
42 56 1 0 0 0 0
43 45 1 0 0 0 0
43 57 1 0 0 0 0
44 46 1 0 0 0 0
44 58 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,6-bis[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
4.2 InChI
InChI=1S/C22H16Cl2N4O14P2S2/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)
4.3 InChIKey
LMBABJNSZGKTBA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1Cl)P(=O)(O)O)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C=C(C=C4)Cl)P(=O)(O)O)O)O
4.5 Isomeric SMILES
-
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)
