disodium 2-(2-acetyloxy-4-oxidanyl-hexyl)-2-(2-phenylpropylsulfanyl)butanedioate

Systemtic Name: disodium 2-(2-acetyloxy-4-oxidanyl-hexyl)-2-(2-phenylpropylsulfanyl)butanedioate Openeye Name: disodium 2-(2-acetoxy-4-hydroxy-hexyl)-2-(2-phenylpropylsulfanyl)butanedioate CAS Name: disodium 2-(2-acetyloxy-4-hydroxyhexyl)-2-(2-phenylpropylthio)butanedioate IUPAC Name: disodium 2-(2-acetyloxy-4-hydroxyhexyl)-2-(2-phenylpropylsulfanyl)butanedioate Traditional Name: disodium 2-(2-acetoxy-4-hydroxy-hexyl)-2-(2-phenylpropylthio)succinate Formula: C21H28Na2O7S MolecularWeight: 470.48736

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(CC(CC(=O)[O-])(C(=O)[O-])SCC(C)C1=CC=CC=C1)OC(=O)C)O.[Na+].[Na+]

Isomeric SMILES

CCC(CC(CC(CC(=O)[O-])(C(=O)[O-])SCC(C)C1=CC=CC=C1)OC(=O)C)O.[Na+].[Na+]

InChI

InChI=1S/C21H30O7S.2Na/c1-4-17(23)10-18(28-15(3)22)11-21(20(26)27,12-19(24)25)29-13-14(2)16-8-6-5-7-9-16;;/h5-9,14,17-18,23H,4,10-13H2,1-3H3,(H,24,25)(H,26,27);;/q;2*+1/p-2