benzene-1,3-dicarboxylic acid; 2-benzofuran-1,3-dione; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol

Systemtic Name: benzene-1,3-dicarboxylic acid; 2-benzofuran-1,3-dione; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol Openeye Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; isobenzofuran-1,3-dione; isophthalic acid CAS Name: benzene-1,3-dicarboxylic acid; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; isobenzofuran-1,3-dione IUPAC Name: benzene-1,3-dicarboxylic acid; 2-benzofuran-1,3-dione; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol Traditional Name: 2-ethyl-2-methylol-propane-1,3-diol; isophthalic acid; phthalic anhydride Formula: C22H24O10 MolecularWeight: 448.41996

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CO)(CO)CO.C1=CC=C2C(=C1)C(=O)OC2=O.C1=CC(=CC(=C1)C(=O)O)C(=O)O

Isomeric SMILES

CCC(CO)(CO)CO.C1=CC=C2C(=C1)C(=O)OC2=O.C1=CC(=CC(=C1)C(=O)O)C(=O)O

InChI

InChI=1S/C8H6O4.C8H4O3.C6H14O3/c9-7(10)5-2-1-3-6(4-5)8(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-6(3-7,4-8)5-9/h1-4H,(H,9,10)(H,11,12);1-4H;7-9H,2-5H2,1H3