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

Systemtic Name: 2-[4,5-bis(bromanyl)-2,7-dimethyl-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzenesulfonic acid Openeye Name: 2-(4,5-dibromo-3-hydroxy-2,7-dimethyl-6-oxo-xanthen-9-yl)benzenesulfonic acid CAS Name: 2-(4,5-dibromo-3-hydroxy-2,7-dimethyl-6-oxo-9-xanthenyl)benzenesulfonic acid IUPAC Name: 2-(4,5-dibromo-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzenesulfonic acid Traditional Name: 2-(4,5-dibromo-3-hydroxy-6-keto-2,7-dimethyl-xanthen-9-yl)besylic acid Formula: C21H14Br2O6S MolecularWeight: 554.20526

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C3=CC(=C(C(=C3OC2=C(C1=O)Br)Br)O)C)C4=CC=CC=C4S(=O)(=O)O

Isomeric SMILES

CC1=CC2=C(C3=CC(=C(C(=C3OC2=C(C1=O)Br)Br)O)C)C4=CC=CC=C4S(=O)(=O)O

InChI

InChI=1S/C21H14Br2O6S/c1-9-7-12-15(11-5-3-4-6-14(11)30(26,27)28)13-8-10(2)19(25)17(23)21(13)29-20(12)16(22)18(9)24/h3-8,24H,1-2H3,(H,26,27,28)