trisodium; 5-sulfonatobenzene-1,3-dicarboxylate; terephthalic acid

Systemtic Name: trisodium; 5-sulfonatobenzene-1,3-dicarboxylate; terephthalic acid Openeye Name: trisodium; 5-sulfonatobenzene-1,3-dicarboxylate; terephthalic acid CAS Name: trisodium; 5-sulfonatobenzene-1,3-dicarboxylate; terephthalic acid IUPAC Name: trisodium; 5-sulfonatobenzene-1,3-dicarboxylate; terephthalic acid Traditional Name: trisodium; 5-sulfonatoisophthalate; terephthalic acid Formula: C32H21Na3O19S MolecularWeight: 810.53205

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)C(=O)O.C1=CC(=CC=C1C(=O)O)C(=O)O.C1=CC(=CC=C1C(=O)O)C(=O)O.C1=C(C=C(C=C1C(=O)[O-])S(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)C(=O)O.C1=CC(=CC=C1C(=O)O)C(=O)O.C1=CC(=CC=C1C(=O)O)C(=O)O.C1=C(C=C(C=C1C(=O)[O-])S(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C8H6O7S.3C8H6O4.3Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)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*1-4H,(H,9,10)(H,11,12);;;/q;;;;3*+1/p-3