4-[2,7-bis(fluoranyl)-3-oxidanyl-6-oxidanylidene-4,5-disulfo-xanthen-9-yl]-3-sulfo-benzoic acid

Systemtic Name: 4-[2,7-bis(fluoranyl)-3-oxidanyl-6-oxidanylidene-4,5-disulfo-xanthen-9-yl]-3-sulfo-benzoic acid Openeye Name: 4-(2,7-difluoro-3-hydroxy-6-oxo-4,5-disulfo-xanthen-9-yl)-3-sulfo-benzoic acid CAS Name: 4-(2,7-difluoro-3-hydroxy-6-oxo-4,5-disulfo-9-xanthenyl)-3-sulfobenzoic acid IUPAC Name: 4-(2,7-difluoro-3-hydroxy-6-oxo-4,5-disulfoxanthen-9-yl)-3-sulfobenzoic acid Traditional Name: 4-(2,7-difluoro-3-hydroxy-6-keto-4,5-disulfo-xanthen-9-yl)-3-sulfo-benzoic acid Formula: C20H10F2O14S3 MolecularWeight: 608.476806

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)O)S(=O)(=O)O)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)F)O)S(=O)(=O)O)S(=O)(=O)O)F

Isomeric SMILES

C1=CC(=C(C=C1C(=O)O)S(=O)(=O)O)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)F)O)S(=O)(=O)O)S(=O)(=O)O)F

InChI

InChI=1S/C20H10F2O14S3/c21-10-4-8-13(7-2-1-6(20(25)26)3-12(7)37(27,28)29)9-5-11(22)15(24)19(39(33,34)35)17(9)36-16(8)18(14(10)23)38(30,31)32/h1-5,23H,(H,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)