2-[2,7-bis(iodanyl)-4,5-dimethoxy-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]-5-isothiocyanato-benzoic acid

Systemtic Name: 2-[2,7-bis(iodanyl)-4,5-dimethoxy-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]-5-isothiocyanato-benzoic acid Openeye Name: 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxo-xanthen-9-yl)-5-isothiocyanato-benzoic acid CAS Name: 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxo-9-xanthenyl)-5-isothiocyanatobenzoic acid IUPAC Name: 2-(3-hydroxy-2,7-diiodo-4,5-dimethoxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid Traditional Name: 2-(3-hydroxy-2,7-diiodo-6-keto-4,5-dimethoxy-xanthen-9-yl)-5-isothiocyanato-benzoic acid Formula: C23H13I2NO7S MolecularWeight: 701.22576

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C2C(=CC(=C1O)I)C(=C3C=C(C(=O)C(=C3O2)OC)I)C4=C(C=C(C=C4)N=C=S)C(=O)O

Isomeric SMILES

COC1=C2C(=CC(=C1O)I)C(=C3C=C(C(=O)C(=C3O2)OC)I)C4=C(C=C(C=C4)N=C=S)C(=O)O

InChI

InChI=1S/C23H13I2NO7S/c1-31-21-17(27)14(24)6-12-16(10-4-3-9(26-8-34)5-11(10)23(29)30)13-7-15(25)18(28)22(32-2)20(13)33-19(12)21/h3-7,27H,1-2H3,(H,29,30)