8-oxidanyl-7-[[2-oxidanyl-2-(4-phenylsulfanylphenyl)ethanoyl]amino]quinoline-5-sulfonic acid hydrate

Systemtic Name: 8-oxidanyl-7-[[2-oxidanyl-2-(4-phenylsulfanylphenyl)ethanoyl]amino]quinoline-5-sulfonic acid hydrate Openeye Name: 8-hydroxy-7-[[2-hydroxy-2-(4-phenylsulfanylphenyl)acetyl]amino]quinoline-5-sulfonic acid hydrate CAS Name: 8-hydroxy-7-[[2-hydroxy-1-oxo-2-[4-(phenylthio)phenyl]ethyl]amino]-5-quinolinesulfonic acid hydrate IUPAC Name: 8-hydroxy-7-[[2-hydroxy-2-(4-phenylsulfanylphenyl)acetyl]amino]quinoline-5-sulfonic acid hydrate Traditional Name: 8-hydroxy-7-[[2-hydroxy-2-[4-(phenylthio)phenyl]acetyl]amino]quinoline-5-sulfonic acid hydrate Formula: C23H20N2O7S2 MolecularWeight: 500.5441

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)SC2=CC=C(C=C2)C(C(=O)NC3=CC(=C4C=CC=NC4=C3O)S(=O)(=O)O)O.O

Isomeric SMILES

C1=CC=C(C=C1)SC2=CC=C(C=C2)C(C(=O)NC3=CC(=C4C=CC=NC4=C3O)S(=O)(=O)O)O.O

InChI

InChI=1S/C23H18N2O6S2.H2O/c26-21(14-8-10-16(11-9-14)32-15-5-2-1-3-6-15)23(28)25-18-13-19(33(29,30)31)17-7-4-12-24-20(17)22(18)27;/h1-13,21,26-27H,(H,25,28)(H,29,30,31);1H2