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

Systemtic Name: 5-isothiocyanato-2-[2,4,5,7-tetrakis(bromanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid Openeye Name: 5-isothiocyanato-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-isothiocyanato-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-isothiocyanato-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-isothiocyanato-2-(2,4,5,7-tetrabromo-3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C21H7Br4NO5S MolecularWeight: 704.96498

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1N=C=S)C(=O)O)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br

Isomeric SMILES

C1=CC(=C(C=C1N=C=S)C(=O)O)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br

InChI

InChI=1S/C21H7Br4NO5S/c22-12-4-10-14(8-2-1-7(26-6-32)3-9(8)21(29)30)11-5-13(23)18(28)16(25)20(11)31-19(10)15(24)17(12)27/h1-5,27H,(H,29,30)