5-isothiocyanato-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid hydrochloride

Systemtic Name: 5-isothiocyanato-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid hydrochloride Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-5-isothiocyanato-benzoic acid hydrochloride CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-isothiocyanatobenzoic acid hydrochloride IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid hydrochloride Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-5-isothiocyanato-benzoic acid hydrochloride Formula: C21H12ClNO5S MolecularWeight: 425.84168

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1N=C=S)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O.Cl

Isomeric SMILES

C1=CC(=C(C=C1N=C=S)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O.Cl

InChI

InChI=1S/C21H11NO5S.ClH/c23-12-2-5-15-18(8-12)27-19-9-13(24)3-6-16(19)20(15)14-4-1-11(22-10-28)7-17(14)21(25)26;/h1-9,23H,(H,25,26);1H