Molecule ID: 145944429

IUPAC Name: 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate

Description: The molecule is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-oleoyltaurine; major species at pH 7.3. It is a conjugate base of a N-oleoyltaurine.

SMILES: CCCCCCCC/C=C\CCCCCCCC([O-])=NCCS(=O)(=O)O

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

InChI: InChI=1S/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/p-1/b10-9-

Molecular Properties:
- Polar Surface Area: 94.7 Ų
- LogP: 5.8