3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-4.7880 -0.7560 0.2749 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1970 -2.7429 -0.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4810 -0.2351 -1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0352 -2.1838 0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1706 0.1447 1.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1869 -2.6512 0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 -0.2950 -0.5796 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 -0.3104 0.5242 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 0.7355 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0628 0.8292 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 -0.5319 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3091 -0.3472 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 -1.6902 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 -1.5981 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 1.9119 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4604 2.0965 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5989 3.1628 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2247 3.2549 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 -0.2586 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0705 1.0448 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6920 0.9799 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 -1.4327 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8106 -0.1288 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 -1.3675 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7529 2.3692 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7424 -2.6808 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2911 1.9291 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6081 2.2144 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 4.0661 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7472 4.2292 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 1.8939 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7358 -2.4984 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8848 -0.0913 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7614 -2.2738 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2282 -0.7315 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7483 2.7429 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2539 3.1024 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7910 2.2978 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8571 -3.3458 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 32 1 0 0 0 0
3 35 1 0 0 0 0
6 22 1 0 0 0 0
6 39 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
20 25 1 0 0 0 0
21 31 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-hydroxy-4-[(2-hydroxy-5-methylphenyl)diazenyl]naphthalene-1-sulfonic acid
4.2 InChI
InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)
4.3 InChIKey
VBRNLOQCBCPPHL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)O)N=NC2=C(C=C(C3=CC=CC=C32)S(=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)
