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

Systemtic Name: 4-[2,7-bis(fluoranyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]-3-sulfo-benzoic acid Openeye Name: 4-(2,7-difluoro-3-hydroxy-6-oxo-xanthen-9-yl)-3-sulfo-benzoic acid CAS Name: 4-(2,7-difluoro-3-hydroxy-6-oxo-9-xanthenyl)-3-sulfobenzoic acid IUPAC Name: 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfobenzoic acid Traditional Name: 4-(2,7-difluoro-3-hydroxy-6-keto-xanthen-9-yl)-3-sulfo-benzoic acid Formula: C20H10F2O8S MolecularWeight: 448.350406

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)O)S(=O)(=O)O)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)F)O)F

Isomeric SMILES

C1=CC(=C(C=C1C(=O)O)S(=O)(=O)O)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)F)O)F

InChI

InChI=1S/C20H10F2O8S/c21-12-4-10-16(6-14(12)23)30-17-7-15(24)13(22)5-11(17)19(10)9-2-1-8(20(25)26)3-18(9)31(27,28)29/h1-7,23H,(H,25,26)(H,27,28,29)