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

Systemtic Name: 4-isothiocyanato-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-4-isothiocyanato-benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-4-isothiocyanatobenzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-isothiocyanatobenzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-4-isothiocyanato-benzoic acid Formula: C21H11NO5S MolecularWeight: 389.38074

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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