(3,3-dimethyl-2H-1-benzofuran-5-yl) 1H-1,2,4-triazole-5-sulfonate

Systemtic Name: (3,3-dimethyl-2H-1-benzofuran-5-yl) 1H-1,2,4-triazole-5-sulfonate Openeye Name: (3,3-dimethyl-2H-benzofuran-5-yl) 1H-1,2,4-triazole-5-sulfonate CAS Name: 1H-1,2,4-triazole-5-sulfonic acid (3,3-dimethyl-2H-benzofuran-5-yl) ester IUPAC Name: (3,3-dimethyl-2H-1-benzofuran-5-yl) 1H-1,2,4-triazole-5-sulfonate Traditional Name: 1H-1,2,4-triazole-5-sulfonic acid (3,3-dimethylcoumaran-5-yl) ester Formula: C12H13N3O4S MolecularWeight: 295.31432

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Descriptors Computed from Structure

Canonical SMILES:

CC1(COC2=C1C=C(C=C2)OS(=O)(=O)C3=NC=NN3)C

Isomeric SMILES

CC1(COC2=C1C=C(C=C2)OS(=O)(=O)C3=NC=NN3)C

InChI

InChI=1S/C12H13N3O4S/c1-12(2)6-18-10-4-3-8(5-9(10)12)19-20(16,17)11-13-7-14-15-11/h3-5,7H,6H2,1-2H3,(H,13,14,15)