benzene-1,3-dicarboxylic acid; 3-(2-carboxyethylsulfanyl)propanoic acid; hexane-1,6-diol

Systemtic Name: benzene-1,3-dicarboxylic acid; 3-(2-carboxyethylsulfanyl)propanoic acid; hexane-1,6-diol Openeye Name: 3-(2-carboxyethylsulfanyl)propanoic acid; hexane-1,6-diol; isophthalic acid CAS Name: benzene-1,3-dicarboxylic acid; 3-(2-carboxyethylthio)propanoic acid; hexane-1,6-diol IUPAC Name: benzene-1,3-dicarboxylic acid; 3-(2-carboxyethylsulfanyl)propanoic acid; hexane-1,6-diol Traditional Name: 3-(2-carboxyethylthio)propionic acid; hexane-1,6-diol; isophthalic acid Formula: C20H30O10S MolecularWeight: 462.5112

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)C(=O)O)C(=O)O.C(CCCO)CCO.C(CSCCC(=O)O)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)C(=O)O)C(=O)O.C(CCCO)CCO.C(CSCCC(=O)O)C(=O)O

InChI

InChI=1S/C8H6O4.C6H10O4S.C6H14O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;7-5(8)1-3-11-4-2-6(9)10;7-5-3-1-2-4-6-8/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2