[2-oxidanyl-3-(12-oxidanyloctadecanoylamino)propyl] 4-methylbenzenesulfonate

Systemtic Name: [2-oxidanyl-3-(12-oxidanyloctadecanoylamino)propyl] 4-methylbenzenesulfonate Openeye Name: [2-hydroxy-3-(12-hydroxyoctadecanoylamino)propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-hydroxy-3-[(12-hydroxy-1-oxooctadecyl)amino]propyl] ester IUPAC Name: [2-hydroxy-3-(12-hydroxyoctadecanoylamino)propyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-hydroxy-3-(12-hydroxyoctadecanoylamino)propyl] ester Formula: C28H49NO6S MolecularWeight: 527.75676

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CCCCCCCCCCC(=O)NCC(COS(=O)(=O)C1=CC=C(C=C1)C)O)O

Isomeric SMILES

CCCCCCC(CCCCCCCCCCC(=O)NCC(COS(=O)(=O)C1=CC=C(C=C1)C)O)O

InChI

InChI=1S/C28H49NO6S/c1-3-4-5-12-15-25(30)16-13-10-8-6-7-9-11-14-17-28(32)29-22-26(31)23-35-36(33,34)27-20-18-24(2)19-21-27/h18-21,25-26,30-31H,3-17,22-23H2,1-2H3,(H,29,32)