sodium 3-carboxy-5-methyl-2-[tris(bromanyl)methylsulfonyl]benzenesulfonate

Systemtic Name: sodium 3-carboxy-5-methyl-2-[tris(bromanyl)methylsulfonyl]benzenesulfonate Openeye Name: sodium 3-carboxy-5-methyl-2-(tribromomethylsulfonyl)benzenesulfonate CAS Name: sodium 3-carboxy-5-methyl-2-(tribromomethylsulfonyl)benzenesulfonate IUPAC Name: sodium 3-carboxy-5-methyl-2-(tribromomethylsulfonyl)benzenesulfonate Traditional Name: sodium 3-carboxy-5-methyl-2-(tribromomethylsulfonyl)besylate Formula: C9H6Br3NaO7S2 MolecularWeight: 552.97151

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C(=O)O)S(=O)(=O)C(Br)(Br)Br)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CC1=CC(=C(C(=C1)C(=O)O)S(=O)(=O)C(Br)(Br)Br)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C9H7Br3O7S2.Na/c1-4-2-5(8(13)14)7(6(3-4)21(17,18)19)20(15,16)9(10,11)12;/h2-3H,1H3,(H,13,14)(H,17,18,19);/q;+1/p-1