4-Pyridinecarboxylic acid, 2-[[[(3-formyl-4-hydroxy-1-naphthalenyl)sulfonyl]a...
C18H12N2O7S
2919768-58-2 Copyright (C) 2025 ACS
 28 30  0  0  0  0  0  0  0  0999 V2000
    5.3348    5.3901    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6685    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    4.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    6.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6673    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3337    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3358    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3358    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 22  2  0  0  0  0
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M  END
> <cas.rn>
2919768-58-2

> <ca.index.name>
4-Pyridinecarboxylic acid, 2-[[[(3-formyl-4-hydroxy-1-naphthalenyl)sulfonyl]amino]carbonyl]-

> <molecular.formula>
C18H12N2O7S

> <smiles.canonical>
O=CC=1C=C(C=2C=CC=CC2C1O)S(=O)(=O)NC(=O)C3=NC=CC(=C3)C(=O)O

> <molecular.weight>
400.36

> <density.predicted>
1.605±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.872±0.10    Most Acidic Temp: 25 °C

$$$$
