sodium; 2-[2,3-bis(oxidanyl)propoxy]-2-oxidanylidene-ethanesulfonate; octanoic acid

Systemtic Name: sodium; 2-[2,3-bis(oxidanyl)propoxy]-2-oxidanylidene-ethanesulfonate; octanoic acid Openeye Name: sodium; 2-(2,3-dihydroxypropoxy)-2-oxo-ethanesulfonate; octanoic acid CAS Name: sodium; 2-(2,3-dihydroxypropoxy)-2-oxoethanesulfonate; octanoic acid IUPAC Name: sodium; 2-(2,3-dihydroxypropoxy)-2-oxoethanesulfonate; octanoic acid Traditional Name: sodium; caprylic acid; 2-glyceryloxy-2-keto-ethanesulfonate Formula: C13H25NaO9S MolecularWeight: 380.38697

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)O.C(C(COC(=O)CS(=O)(=O)[O-])O)O.[Na+]

Isomeric SMILES

CCCCCCCC(=O)O.C(C(COC(=O)CS(=O)(=O)[O-])O)O.[Na+]

InChI

InChI=1S/C8H16O2.C5H10O7S.Na/c1-2-3-4-5-6-7-8(9)10;6-1-4(7)2-12-5(8)3-13(9,10)11;/h2-7H2,1H3,(H,9,10);4,6-7H,1-3H2,(H,9,10,11);/q;;+1/p-1