trisodium 1,4-bis(2-ethylhexoxy)-1,4-bis(oxidanylidene)butane-2-sulfonate

Systemtic Name: trisodium 1,4-bis(2-ethylhexoxy)-1,4-bis(oxidanylidene)butane-2-sulfonate Openeye Name: trisodium 1,4-bis(2-ethylhexoxy)-1,4-dioxo-butane-2-sulfonate CAS Name: trisodium 1,4-bis(2-ethylhexoxy)-1,4-dioxo-2-butanesulfonate IUPAC Name: trisodium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate Traditional Name: trisodium 1,4-bis(2-ethylhexoxy)-1,4-diketo-butane-2-sulfonate Formula: C60H111Na3O21S3 MolecularWeight: 1333.67505

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/3C20H38O7S.3Na/c3*1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;;;/h3*16-18H,5-15H2,1-4H3,(H,23,24,25);;;/q;;;3*+1/p-3