1-NAPHTHALENESULFONIC ACID, 6,8-BIS(PHENYLAMINO)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XU337MB5EK
EPA CompTox DTXSID1059608

Structure

InChI Key USFSONWQSVCJBO-UHFFFAOYSA-N
Smiles OS(=O)(=O)c1c2c(Nc3ccccc3)cc(Nc3ccccc3)cc2ccc1
InChI
InChI=1S/C22H18N2O3S/c25-28(26,27)21-13-7-8-16-14-19(23-17-9-3-1-4-10-17)15-20(22(16)21)24-18-11-5-2-6-12-18/h1-15,23-24H,(H,25,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18N2O3S1
Molecular Weight 390.1
AlogP 5.57
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 78.43
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 129-93-1
NORMAN SUSDAT
FDA SRS XU337MB5EK
PubChem 67218
ChemSpider 60554.0
CONTENTS