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

Systemtic Name: 2-isothiocyanato-6-[2,4,5,7-tetrakis(bromanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid Openeye Name: 2-isothiocyanato-6-(2,4,5,7-tetrabromo-3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 2-isothiocyanato-6-(2,4,5,7-tetrabromo-3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 2-isothiocyanato-6-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 2-isothiocyanato-6-(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(=C1)N=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(=C1)N=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/c22-10-4-8-13(7-2-1-3-12(26-6-32)14(7)21(29)30)9-5-11(23)18(28)16(25)20(9)31-19(8)15(24)17(10)27/h1-5,27H,(H,29,30)