2-[2,7-bis(chloranyl)-3-oxidanyl-6-oxidanylidene-8aH-xanthen-10-ium-9-yl]benzoic acid; methanesulfonate

Systemtic Name: 2-[2,7-bis(chloranyl)-3-oxidanyl-6-oxidanylidene-8aH-xanthen-10-ium-9-yl]benzoic acid; methanesulfonate Openeye Name: 2-(2,7-dichloro-3-hydroxy-6-oxo-8aH-xanthen-10-ium-9-yl)benzoic acid; methanesulfonate CAS Name: 2-(2,7-dichloro-3-hydroxy-6-oxo-8aH-xanthen-10-ium-9-yl)benzoic acid; methanesulfonate IUPAC Name: 2-(2,7-dichloro-3-hydroxy-6-oxo-8aH-xanthen-10-ium-9-yl)benzoic acid; methanesulfonate Traditional Name: 2-(2,7-dichloro-3-hydroxy-6-keto-8aH-xanthen-10-ium-9-yl)benzoic acid mesylate Formula: C21H14Cl2O8S MolecularWeight: 497.30206

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)[O-].C1=CC=C(C(=C1)C2=C3C=C(C(=CC3=[O+]C4=CC(=O)C(=CC42)Cl)O)Cl)C(=O)O

Isomeric SMILES

CS(=O)(=O)[O-].C1=CC=C(C(=C1)C2=C3C=C(C(=CC3=[O+]C4=CC(=O)C(=CC42)Cl)O)Cl)C(=O)O

InChI

InChI=1S/C20H10Cl2O5.CH4O3S/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;1-5(2,3)4/h1-8,11H,(H-,23,24,25,26);1H3,(H,2,3,4)