4-methylbenzenesulfonate; 2-[(E)-1,2,3-oxathiaziridin-3-ium-3-ylidene(oxidanyl)methyl]benzaldehyde

Systemtic Name: 4-methylbenzenesulfonate; 2-[(E)-1,2,3-oxathiaziridin-3-ium-3-ylidene(oxidanyl)methyl]benzaldehyde Openeye Name: 2-[(E)-hydroxy(oxathiaziridin-3-ium-3-ylidene)methyl]benzaldehyde; 4-methylbenzenesulfonate CAS Name: 2-[(E)-hydroxy(3-oxathiaziridin-3-iumylidene)methyl]benzaldehyde; 4-methylbenzenesulfonate IUPAC Name: 2-[(E)-hydroxy(oxathiaziridin-3-ium-3-ylidene)methyl]benzaldehyde; 4-methylbenzenesulfonate Traditional Name: 2-[(E)-hydroxy(oxathiaziridin-3-ium-3-ylidene)methyl]benzaldehyde tosylate Formula: C15H13NO6S2 MolecularWeight: 367.39682

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C(=C1)C=O)C(=[N+]2OS2)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C(=C1)C=O)/C(=[N+]\2/OS2)/O

InChI

InChI=1S/C8H5NO3S.C7H8O3S/c10-5-6-3-1-2-4-7(6)8(11)9-12-13-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H;2-5H,1H3,(H,8,9,10)