5-thioniabicyclo[7.2.2]trideca-1(11),9,12-triene-3,3,7,7-tetrol bromide

Systemtic Name: 5-thioniabicyclo[7.2.2]trideca-1(11),9,12-triene-3,3,7,7-tetrol bromide Openeye Name: 5-thioniabicyclo[7.2.2]trideca-1(11),9,12-triene-3,3,7,7-tetrol bromide CAS Name: 5-thioniabicyclo[7.2.2]trideca-1(11),9,12-triene-3,3,7,7-tetrol bromide IUPAC Name: 5-thioniabicyclo[7.2.2]trideca-1(11),9,12-triene-3,3,7,7-tetrol bromide Traditional Name: 5-thioniabicyclo[7.2.2]trideca-1(11),9,12-triene-3,3,7,7-tetrol bromide Formula: C12H17BrO4S MolecularWeight: 337.22998

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=C(CC(C[SH+]CC1(O)O)(O)O)C=C2.[Br-]

Isomeric SMILES

C1C2=CC=C(CC(C[SH+]CC1(O)O)(O)O)C=C2.[Br-]

InChI

InChI=1S/C12H16O4S.BrH/c13-11(14)5-9-1-2-10(4-3-9)6-12(15,16)8-17-7-11;/h1-4,13-16H,5-8H2;1H