2-(2,7-dimethoxy-3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-5-isothiocyanato-benzoic acid

Systemtic Name: 2-(2,7-dimethoxy-3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-5-isothiocyanato-benzoic acid Openeye Name: 2-(3-hydroxy-2,7-dimethoxy-6-oxo-xanthen-9-yl)-5-isothiocyanato-benzoic acid CAS Name: 2-(3-hydroxy-2,7-dimethoxy-6-oxo-9-xanthenyl)-5-isothiocyanatobenzoic acid IUPAC Name: 2-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid Traditional Name: 2-(3-hydroxy-6-keto-2,7-dimethoxy-xanthen-9-yl)-5-isothiocyanato-benzoic acid Formula: C23H15NO7S MolecularWeight: 449.4327

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C3=CC(=C(C=C3OC2=CC1=O)O)OC)C4=C(C=C(C=C4)N=C=S)C(=O)O

Isomeric SMILES

COC1=CC2=C(C3=CC(=C(C=C3OC2=CC1=O)O)OC)C4=C(C=C(C=C4)N=C=S)C(=O)O

InChI

InChI=1S/C23H15NO7S/c1-29-20-6-14-18(8-16(20)25)31-19-9-17(26)21(30-2)7-15(19)22(14)12-4-3-11(24-10-32)5-13(12)23(27)28/h3-9,25H,1-2H3,(H,27,28)