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

Systemtic Name: (E,4E)-4-(1,2,3-oxathiaziridin-3-ium-3-ylidene)-4-oxidanyl-but-2-enal; pyrene-1-sulfonate Openeye Name: (E,4E)-4-hydroxy-4-(oxathiaziridin-3-ium-3-ylidene)but-2-enal; pyrene-1-sulfonate CAS Name: (E,4E)-4-hydroxy-4-(3-oxathiaziridin-3-iumylidene)-2-butenal; 1-pyrenesulfonate IUPAC Name: (E,4E)-4-hydroxy-4-(oxathiaziridin-3-ium-3-ylidene)but-2-enal; pyrene-1-sulfonate Traditional Name: (E,4E)-4-hydroxy-4-(oxathiaziridin-3-ium-3-ylidene)but-2-enal; pyrene-1-sulfonate Formula: C20H13NO6S2 MolecularWeight: 427.45032

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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.C4H3NO3S/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);1-3H/b;2-1+