4-cyanobenzenesulfinate; 3-ethyl-2-methyl-1,3-benzoxazol-3-ium

Systemtic Name: 4-cyanobenzenesulfinate; 3-ethyl-2-methyl-1,3-benzoxazol-3-ium Openeye Name: 4-cyanobenzenesulfinate; 3-ethyl-2-methyl-1,3-benzoxazol-3-ium CAS Name: 4-cyanobenzenesulfinate; 3-ethyl-2-methyl-1,3-benzoxazol-3-ium IUPAC Name: 4-cyanobenzenesulfinate; 3-ethyl-2-methyl-1,3-benzoxazol-3-ium Traditional Name: 4-cyanobenzenesulfinate; 3-ethyl-2-methyl-1,3-benzoxazol-3-ium Formula: C17H16N2O3S MolecularWeight: 328.38554

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(OC2=CC=CC=C21)C.C1=CC(=CC=C1C#N)S(=O)[O-]

Isomeric SMILES

CC[N+]1=C(OC2=CC=CC=C21)C.C1=CC(=CC=C1C#N)S(=O)[O-]

InChI

InChI=1S/C10H12NO.C7H5NO2S/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;8-5-6-1-3-7(4-2-6)11(9)10/h4-7H,3H2,1-2H3;1-4H,(H,9,10)/q+1;/p-1