Molecule ID: 126843508

IUPAC Name: 2-[3-oxo-2-[(Z)-5-sulfonatooxypent-2-enyl]cyclopentyl]acetate

Description: The molecule is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 12-sulfojasmonic acid. Major species at pH 7.3 It is a 5-oxo monocarboxylic acid anion and an organosulfate oxoanion.

SMILES: O=C([O-])CC1CCC(=O)C1C/C=C\CCOS(=O)(=O)[O-]

SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][/C][=C][\C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]

InChI: InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/p-2/b2-1-

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: 0.6