2-hydroxyethyl 2-[2,4,5,7-tetrakis(bromanyl)-6-oxidanyl-3-oxidanylidene-xanthen-1-yl]benzoate; sodium

Systemtic Name: 2-hydroxyethyl 2-[2,4,5,7-tetrakis(bromanyl)-6-oxidanyl-3-oxidanylidene-xanthen-1-yl]benzoate; sodium Openeye Name: 2-hydroxyethyl 2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-xanthen-1-yl)benzoate; sodium CAS Name: sodium; 2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-1-xanthenyl)benzoic acid 2-hydroxyethyl ester IUPAC Name: 2-hydroxyethyl 2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxoxanthen-1-yl)benzoate; sodium Traditional Name: sodium; 2-(2,4,5,7-tetrabromo-6-hydroxy-3-keto-xanthen-1-yl)benzoic acid 2-hydroxyethyl ester Formula: C22H12Br4NaO6 MolecularWeight: 714.93285

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C2=C(C(=O)C(=C3C2=CC4=CC(=C(C(=C4O3)Br)O)Br)Br)Br)C(=O)OCCO.[Na]

Isomeric SMILES

C1=CC=C(C(=C1)C2=C(C(=O)C(=C3C2=CC4=CC(=C(C(=C4O3)Br)O)Br)Br)Br)C(=O)OCCO.[Na]

InChI

InChI=1S/C22H12Br4O6.Na/c23-13-8-9-7-12-14(10-3-1-2-4-11(10)22(30)31-6-5-27)15(24)19(29)17(26)21(12)32-20(9)16(25)18(13)28;/h1-4,7-8,27-28H,5-6H2;