benzene-1,3-dicarboxylic acid; 3,4-bis(2,3-dicarboxylatophenyl)phthalate

Systemtic Name: benzene-1,3-dicarboxylic acid; 3,4-bis(2,3-dicarboxylatophenyl)phthalate Openeye Name: 3,4-bis(2,3-dicarboxylatophenyl)phthalate; isophthalic acid CAS Name: benzene-1,3-dicarboxylic acid; 3,4-bis(2,3-dicarboxylatophenyl)phthalate IUPAC Name: benzene-1,3-dicarboxylic acid; 3,4-bis(2,3-dicarboxylatophenyl)phthalate Traditional Name: 3,4-bis(2,3-dicarboxylatophenyl)phthalate; isophthalic acid Formula: C32H14O16-6 MolecularWeight: 654.44396

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)C(=O)O)C(=O)O.C1=CC(=C(C(=C1)C(=O)[O-])C(=O)[O-])C2=C(C(=C(C=C2)C(=O)[O-])C(=O)[O-])C3=C(C(=CC=C3)C(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1=CC(=CC(=C1)C(=O)O)C(=O)O.C1=CC(=C(C(=C1)C(=O)[O-])C(=O)[O-])C2=C(C(=C(C=C2)C(=O)[O-])C(=O)[O-])C3=C(C(=CC=C3)C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C24H14O12.C8H6O4/c25-19(26)12-5-1-3-9(16(12)22(31)32)10-7-8-14(21(29)30)18(24(35)36)15(10)11-4-2-6-13(20(27)28)17(11)23(33)34;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);1-4H,(H,9,10)(H,11,12)/p-6