Molecule ID: 70680318

IUPAC Name: [(Z,1R)-1-carboxytricos-16-en-2-ynyl] sulfate

Description: The molecule is a organosulfate oxoanion that is the monoanion obtained by the deprotonation of the sulfate function of callysponginol sulfonic acid A. It is a conjugate base of a callysponginol sulfonic acid A.

SMILES: CCCCCC/C=C\CCCCCCCCCCCCC#C[C@@H](OS(=O)(=O)O)C(=O)[O-]

SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][#C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C24H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(25)26)30-31(27,28)29/h7-8,23H,2-6,9-20H2,1H3,(H,25,26)(H,27,28,29)/p-1/b8-7-/t23-/m1/s1

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: 8.7