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

Systemtic Name: 4-isothiocyanato-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoate Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-4-isothiocyanato-benzoate CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-4-isothiocyanatobenzoate IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-isothiocyanatobenzoate Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-4-isothiocyanato-benzoate Formula: C21H10NO5S- MolecularWeight: 388.3728

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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)/p-1