1-(4-methylsulfonylphenyl)-2-morpholin-4-ium-4-yl-ethanone; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 1-(4-methylsulfonylphenyl)-2-morpholin-4-ium-4-yl-ethanone; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (Z)-4-hydroxy-4-oxo-but-2-enoate; 1-(4-methylsulfonylphenyl)-2-morpholin-4-ium-4-yl-ethanone CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; 1-(4-methylsulfonylphenyl)-2-(4-morpholin-4-iumyl)ethanone IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate; 1-(4-methylsulfonylphenyl)-2-morpholin-4-ium-4-ylethanone Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; 1-(4-mesylphenyl)-2-morpholin-4-ium-4-yl-ethanone Formula: C17H21NO8S MolecularWeight: 399.41554

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)C(=O)C[NH+]2CCOCC2.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(=O)C[NH+]2CCOCC2.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C13H17NO4S.C4H4O4/c1-19(16,17)12-4-2-11(3-5-12)13(15)10-14-6-8-18-9-7-14;5-3(6)1-2-4(7)8/h2-5H,6-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-