[(1R,2R,5S,6S)-4-bromanyl-2-(1H-pyrrol-3-yl)-5,6-disulfooxy-cyclohex-3-en-1-yl] ethanoate

Systemtic Name: [(1R,2R,5S,6S)-4-bromanyl-2-(1H-pyrrol-3-yl)-5,6-disulfooxy-cyclohex-3-en-1-yl] ethanoate Openeye Name: [(1R,2R,5S,6S)-4-bromo-2-(1H-pyrrol-3-yl)-5,6-disulfooxy-cyclohex-3-en-1-yl] acetate CAS Name: acetic acid [(1R,2R,5S,6S)-4-bromo-2-(1H-pyrrol-3-yl)-5,6-disulfooxy-1-cyclohex-3-enyl] ester IUPAC Name: [(1R,2R,5S,6S)-4-bromo-2-(1H-pyrrol-3-yl)-5,6-disulfooxycyclohex-3-en-1-yl] acetate Traditional Name: acetic acid [(1R,2R,5S,6S)-4-bromo-2-(1H-pyrrol-3-yl)-5,6-disulfoxy-cyclohex-3-en-1-yl] ester Formula: C12H14BrNO10S2 MolecularWeight: 476.27426

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C(C=C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)Br)C2=CNC=C2

Isomeric SMILES

CC(=O)O[C@@H]1[C@H](C=C([C@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)Br)C2=CNC=C2

InChI

InChI=1S/C12H14BrNO10S2/c1-6(15)22-10-8(7-2-3-14-5-7)4-9(13)11(23-25(16,17)18)12(10)24-26(19,20)21/h2-5,8,10-12,14H,1H3,(H,16,17,18)(H,19,20,21)/t8-,10-,11-,12+/m1/s1