ethyl benzo[g][1]benzothiole-2-carboxylate; hexanedioic acid

Systemtic Name: ethyl benzo[g][1]benzothiole-2-carboxylate; hexanedioic acid Openeye Name: adipic acid; ethyl benzo[g]benzothiophene-2-carboxylate CAS Name: 2-benzo[g][1]benzothiolecarboxylic acid ethyl ester; hexanedioic acid IUPAC Name: ethyl benzo[g][1]benzothiole-2-carboxylate; hexanedioic acid Traditional Name: adipic acid; benzo[g]benzothiophene-2-carboxylic acid ethyl ester Formula: C21H22O6S MolecularWeight: 402.46078

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC2=C(S1)C3=CC=CC=C3C=C2.C(CCC(=O)O)CC(=O)O

Isomeric SMILES

CCOC(=O)C1=CC2=C(S1)C3=CC=CC=C3C=C2.C(CCC(=O)O)CC(=O)O

InChI

InChI=1S/C15H12O2S.C6H10O4/c1-2-17-15(16)13-9-11-8-7-10-5-3-4-6-12(10)14(11)18-13;7-5(8)3-1-2-4-6(9)10/h3-9H,2H2,1H3;1-4H2,(H,7,8)(H,9,10)