trisodium; benzene-6-ide-1,4-dicarboxylate; benzene-6-ide-1,4-dicarboxylic acid; 2-sulfonatobenzene-1,3-dicarboxylate

Systemtic Name: trisodium; benzene-6-ide-1,4-dicarboxylate; benzene-6-ide-1,4-dicarboxylic acid; 2-sulfonatobenzene-1,3-dicarboxylate Openeye Name: trisodium; benzene-6-ide-1,4-dicarboxylate; benzene-6-ide-1,4-dicarboxylic acid; 2-sulfonatobenzene-1,3-dicarboxylate CAS Name: trisodium; benzene-6-ide-1,4-dicarboxylate; benzene-6-ide-1,4-dicarboxylic acid; 2-sulfonatobenzene-1,3-dicarboxylate IUPAC Name: trisodium; benzene-6-ide-1,4-dicarboxylate; benzene-6-ide-1,4-dicarboxylic acid; 2-sulfonatobenzene-1,3-dicarboxylate Traditional Name: trisodium; benzene-6-ide-1,4-dicarboxylate; benzene-6-ide-1,4-dicarboxylic acid; 2-sulfonatoisophthalate Formula: C32H16Na3O19S-5 MolecularWeight: 805.49235

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H6O7S.3C8H5O4.3Na/c9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15;3*9-7(10)5-1-2-6(4-3-5)8(11)12;;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);3*1-3H,(H,9,10)(H,11,12);;;/q;3*-1;3*+1/p-5