benzenesulfonic acid; 2-methyl-1,4-dihydropyridine-3,5-dicarboxylate

Systemtic Name: benzenesulfonic acid; 2-methyl-1,4-dihydropyridine-3,5-dicarboxylate Openeye Name: benzenesulfonic acid; 2-methyl-1,4-dihydropyridine-3,5-dicarboxylate CAS Name: benzenesulfonic acid; 2-methyl-1,4-dihydropyridine-3,5-dicarboxylate IUPAC Name: benzenesulfonic acid; 2-methyl-1,4-dihydropyridine-3,5-dicarboxylate Traditional Name: besylic acid; 2-methyl-1,4-dihydropyridine-3,5-dicarboxylate Formula: C14H13NO7S-2 MolecularWeight: 339.32052

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(CC(=CN1)C(=O)[O-])C(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CC1=C(CC(=CN1)C(=O)[O-])C(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C8H9NO4.C6H6O3S/c1-4-6(8(12)13)2-5(3-9-4)7(10)11;7-10(8,9)6-4-2-1-3-5-6/h3,9H,2H2,1H3,(H,10,11)(H,12,13);1-5H,(H,7,8,9)/p-2