sodium 2-methylpropyl 9-sulfooxyoctadecanoate

Systemtic Name: sodium 2-methylpropyl 9-sulfooxyoctadecanoate Openeye Name: sodium isobutyl 9-sulfooxyoctadecanoate CAS Name: sodium 9-sulfooxyoctadecanoic acid 2-methylpropyl ester IUPAC Name: sodium 2-methylpropyl 9-sulfooxyoctadecanoate Traditional Name: sodium 9-sulfoxystearic acid isobutyl ester Formula: C22H44NaO6S+ MolecularWeight: 459.63593

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC(CCCCCCCC(=O)OCC(C)C)OS(=O)(=O)O.[Na+]

Isomeric SMILES

CCCCCCCCCC(CCCCCCCC(=O)OCC(C)C)OS(=O)(=O)O.[Na+]

InChI

InChI=1S/C22H44O6S.Na/c1-4-5-6-7-8-10-13-16-21(28-29(24,25)26)17-14-11-9-12-15-18-22(23)27-19-20(2)3;/h20-21H,4-19H2,1-3H3,(H,24,25,26);/q;+1