8-Hydroxy-7-[2-(6-sulfo-2-naphthalenyl)diazenyl]-5-quinolinesulfonic acid
C19H13N3O7S2
56990-57-9 Copyright (C) 2025 ACS
 31 34  0  0  0  0  0  0  0  0999 V2000
    2.3100    5.3349    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9764    4.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    6.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    5.3349    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   16.1700    6.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    5.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    5.3349    0.0000 C   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  4  1  0  0  0  0
  1 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  3  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <cas.rn>
56990-57-9

> <ca.index.name>
5-Quinolinesulfonic acid, 8-hydroxy-7-[2-(6-sulfo-2-naphthalenyl)diazenyl]-

> <molecular.formula>
C19H13N3O7S2

> <smiles.canonical>
O=S(=O)(O)C1=CC=C2C=C(N=NC3=CC(=C4C=CC=NC4=C3O)S(=O)(=O)O)C=CC2=C1

> <molecular.weight>
459.46

> <density.predicted>
1.697±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
-0.119±0.40    Most Acidic Temp: 25 °C

$$$$
