Molecule ID: 3856412

IUPAC Name: 2-(octadecanoylamino)ethanesulfonate

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

SMILES: CCCCCCCCCCCCCCCCCC([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/C20H41NO4S/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/h2-19H2,1H3,(H,21,22)(H,23,24,25)/p-1

Molecular Properties:
- Polar Surface Area: 94.7 Ų
- LogP: 6.8