4-methylbenzenesulfonate; (E,4E)-4-(1,2,3-oxathiaziridin-3-ium-3-ylidene)-4-oxidanyl-but-2-enal

Systemtic Name: 4-methylbenzenesulfonate; (E,4E)-4-(1,2,3-oxathiaziridin-3-ium-3-ylidene)-4-oxidanyl-but-2-enal Openeye Name: (E,4E)-4-hydroxy-4-(oxathiaziridin-3-ium-3-ylidene)but-2-enal; 4-methylbenzenesulfonate CAS Name: (E,4E)-4-hydroxy-4-(3-oxathiaziridin-3-iumylidene)-2-butenal; 4-methylbenzenesulfonate IUPAC Name: (E,4E)-4-hydroxy-4-(oxathiaziridin-3-ium-3-ylidene)but-2-enal; 4-methylbenzenesulfonate Traditional Name: (E,4E)-4-hydroxy-4-(oxathiaziridin-3-ium-3-ylidene)but-2-enal tosylate Formula: C11H11NO6S2 MolecularWeight: 317.33814

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C(=CC(=[N+]1OS1)O)C=O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C(=C/C(=[N+]\1/OS1)/O)\C=O

InChI

InChI=1S/C7H8O3S.C4H3NO3S/c1-6-2-4-7(5-3-6)11(8,9)10;6-3-1-2-4(7)5-8-9-5/h2-5H,1H3,(H,8,9,10);1-3H/b;2-1+