(4E)-4-(1,2,3-oxathiaziridin-3-ium-3-ylidene)-4-oxidanyl-butanal; pyrene-1-sulfonate

Systemtic Name: (4E)-4-(1,2,3-oxathiaziridin-3-ium-3-ylidene)-4-oxidanyl-butanal; pyrene-1-sulfonate Openeye Name: (4E)-4-hydroxy-4-(oxathiaziridin-3-ium-3-ylidene)butanal; pyrene-1-sulfonate CAS Name: (4E)-4-hydroxy-4-(3-oxathiaziridin-3-iumylidene)butanal; 1-pyrenesulfonate IUPAC Name: (4E)-4-hydroxy-4-(oxathiaziridin-3-ium-3-ylidene)butanal; pyrene-1-sulfonate Traditional Name: (4E)-4-hydroxy-4-(oxathiaziridin-3-ium-3-ylidene)butyraldehyde; pyrene-1-sulfonate Formula: C20H15NO6S2 MolecularWeight: 429.4662

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)S(=O)(=O)[O-].C(CC(=[N+]1OS1)O)C=O

Isomeric SMILES

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)S(=O)(=O)[O-].C(C/C(=[N+]\1/OS1)/O)C=O

InChI

InChI=1S/C16H10O3S.C4H5NO3S/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;6-3-1-2-4(7)5-8-9-5/h1-9H,(H,17,18,19);3H,1-2H2