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

Systemtic Name: 2-[4,5-bis(bromanyl)-2,7-dimethoxy-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]-5-(sulfanylmethyl)benzoic acid Openeye Name: 2-(4,5-dibromo-3-hydroxy-2,7-dimethoxy-6-oxo-xanthen-9-yl)-5-(sulfanylmethyl)benzoic acid CAS Name: 2-(4,5-dibromo-3-hydroxy-2,7-dimethoxy-6-oxo-9-xanthenyl)-5-(mercaptomethyl)benzoic acid IUPAC Name: 2-(4,5-dibromo-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-5-(sulfanylmethyl)benzoic acid Traditional Name: 2-(4,5-dibromo-3-hydroxy-6-keto-2,7-dimethoxy-xanthen-9-yl)-5-(mercaptomethyl)benzoic acid Formula: C23H16Br2O7S MolecularWeight: 596.24194

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C3=CC(=C(C(=C3OC2=C(C1=O)Br)Br)O)OC)C4=C(C=C(C=C4)CS)C(=O)O

Isomeric SMILES

COC1=CC2=C(C3=CC(=C(C(=C3OC2=C(C1=O)Br)Br)O)OC)C4=C(C=C(C=C4)CS)C(=O)O

InChI

InChI=1S/C23H16Br2O7S/c1-30-14-6-12-16(10-4-3-9(8-33)5-11(10)23(28)29)13-7-15(31-2)20(27)18(25)22(13)32-21(12)17(24)19(14)26/h3-7,26,33H,8H2,1-2H3,(H,28,29)