benzene-1,3-dicarboxylic acid; furan-2,5-dione; propane-1,2-diol

Systemtic Name: benzene-1,3-dicarboxylic acid; furan-2,5-dione; propane-1,2-diol Openeye Name: furan-2,5-dione; isophthalic acid; propane-1,2-diol CAS Name: benzene-1,3-dicarboxylic acid; furan-2,5-dione; propane-1,2-diol IUPAC Name: benzene-1,3-dicarboxylic acid; furan-2,5-dione; propane-1,2-diol Traditional Name: furan-2,5-quinone; isophthalic acid; propane-1,2-diol Formula: C15H16O9 MolecularWeight: 340.28214

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CO)O.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C1=CC(=O)OC1=O

Isomeric SMILES

CC(CO)O.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C1=CC(=O)OC1=O

InChI

InChI=1S/C8H6O4.C4H2O3.C3H8O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;5-3-1-2-4(6)7-3;1-3(5)2-4/h1-4H,(H,9,10)(H,11,12);1-2H;3-5H,2H2,1H3