disodium 4-[2,2-bis(hydroxymethyl)-3-octadecanoyloxy-propoxy]-4-oxidanylidene-2-sulfonato-butanoate

Systemtic Name: disodium 4-[2,2-bis(hydroxymethyl)-3-octadecanoyloxy-propoxy]-4-oxidanylidene-2-sulfonato-butanoate Openeye Name: disodium 4-[2,2-bis(hydroxymethyl)-3-octadecanoyloxy-propoxy]-4-oxo-2-sulfonato-butanoate CAS Name: disodium 4-[2,2-bis(hydroxymethyl)-3-(1-oxooctadecoxy)propoxy]-4-oxo-2-sulfonatobutanoate IUPAC Name: disodium 4-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-4-oxo-2-sulfonatobutanoate Traditional Name: disodium 4-(2,2-dimethylol-3-stearoyloxy-propoxy)-4-keto-2-sulfonato-butyrate Formula: C27H48Na2O11S MolecularWeight: 626.70796

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C27H50O11S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(30)37-21-27(19-28,20-29)22-38-25(31)18-23(26(32)33)39(34,35)36;;/h23,28-29H,2-22H2,1H3,(H,32,33)(H,34,35,36);;/q;2*+1/p-2