sodium; 1-phenylbutylbenzene; 2-sulfobutanedioate

Systemtic Name: sodium; 1-phenylbutylbenzene; 2-sulfobutanedioate Openeye Name: sodium; 1-phenylbutylbenzene; 2-sulfobutanedioate CAS Name: sodium; 1-phenylbutylbenzene; 2-sulfobutanedioate IUPAC Name: sodium; 1-phenylbutylbenzene; 2-sulfobutanedioate Traditional Name: sodium; 1-phenylbutylbenzene; 2-sulfosuccinate Formula: C20H21NaO7S-2 MolecularWeight: 428.43131

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Descriptors Computed from Structure

Canonical SMILES:

CCC[C-](C1=CC=CC=C1)C2=CC=CC=C2.C(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-].[Na+]

Isomeric SMILES

CCC[C-](C1=CC=CC=C1)C2=CC=CC=C2.C(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-].[Na+]

InChI

InChI=1S/C16H17.C4H6O7S.Na/c1-2-9-16(14-10-5-3-6-11-14)15-12-7-4-8-13-15;5-3(6)1-2(4(7)8)12(9,10)11;/h3-8,10-13H,2,9H2,1H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1/p-2