disodium 2,2-di(octan-3-yl)-3-sulfo-butanedioate

Systemtic Name: disodium 2,2-di(octan-3-yl)-3-sulfo-butanedioate Openeye Name: disodium 2,2-bis(1-ethylhexyl)-3-sulfo-butanedioate CAS Name: disodium 2,2-di(octan-3-yl)-3-sulfobutanedioate IUPAC Name: disodium 2,2-di(octan-3-yl)-3-sulfobutanedioate Traditional Name: disodium 2,2-bis(1-ethylhexyl)-3-sulfo-succinate Formula: C20H36Na2O7S MolecularWeight: 466.54018

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(CC)C(C(CC)CCCCC)(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCCCCC(CC)C(C(CC)CCCCC)(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C20H38O7S.2Na/c1-5-9-11-13-15(7-3)20(19(23)24,16(8-4)14-12-10-6-2)17(18(21)22)28(25,26)27;;/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);;/q;2*+1/p-2