sodium 2-[bis[3,5-bis(bromanyl)-2-methyl-4-oxidanyl-phenyl]-oxidanyl-methyl]benzenesulfonate

Systemtic Name: sodium 2-[bis[3,5-bis(bromanyl)-2-methyl-4-oxidanyl-phenyl]-oxidanyl-methyl]benzenesulfonate Openeye Name: sodium 2-[bis(3,5-dibromo-4-hydroxy-2-methyl-phenyl)-hydroxy-methyl]benzenesulfonate CAS Name: sodium 2-[bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-hydroxymethyl]benzenesulfonate IUPAC Name: sodium 2-[bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-hydroxymethyl]benzenesulfonate Traditional Name: sodium 2-[bis(3,5-dibromo-4-hydroxy-2-methyl-phenyl)-hydroxy-methyl]besylate Formula: C21H15Br4NaO6S MolecularWeight: 738.01097

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1C(C2=CC=CC=C2S(=O)(=O)[O-])(C3=CC(=C(C(=C3C)Br)O)Br)O)Br)O)Br.[Na+]

Isomeric SMILES

CC1=C(C(=C(C=C1C(C2=CC=CC=C2S(=O)(=O)[O-])(C3=CC(=C(C(=C3C)Br)O)Br)O)Br)O)Br.[Na+]

InChI

InChI=1S/C21H16Br4O6S.Na/c1-9-12(7-14(22)19(26)17(9)24)21(28,11-5-3-4-6-16(11)32(29,30)31)13-8-15(23)20(27)18(25)10(13)2;/h3-8,26-28H,1-2H3,(H,29,30,31);/q;+1/p-1