8-oxidanyl-7-[(2-oxidanyl-2-phenyl-ethanoyl)amino]quinoline-5-sulfonic acid dihydrate

Systemtic Name: 8-oxidanyl-7-[(2-oxidanyl-2-phenyl-ethanoyl)amino]quinoline-5-sulfonic acid dihydrate Openeye Name: 8-hydroxy-7-[(2-hydroxy-2-phenyl-acetyl)amino]quinoline-5-sulfonic acid dihydrate CAS Name: 8-hydroxy-7-[(2-hydroxy-1-oxo-2-phenylethyl)amino]-5-quinolinesulfonic acid dihydrate IUPAC Name: 8-hydroxy-7-[(2-hydroxy-2-phenylacetyl)amino]quinoline-5-sulfonic acid dihydrate Traditional Name: 8-hydroxy-7-(mandeloylamino)quinoline-5-sulfonic acid dihydrate Formula: C17H18N2O8S MolecularWeight: 410.39842

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(C(=O)NC2=CC(=C3C=CC=NC3=C2O)S(=O)(=O)O)O.O.O

Isomeric SMILES

C1=CC=C(C=C1)C(C(=O)NC2=CC(=C3C=CC=NC3=C2O)S(=O)(=O)O)O.O.O

InChI

InChI=1S/C17H14N2O6S.2H2O/c20-15(10-5-2-1-3-6-10)17(22)19-12-9-13(26(23,24)25)11-7-4-8-18-14(11)16(12)21;;/h1-9,15,20-21H,(H,19,22)(H,23,24,25);2*1H2