2,3-bis(oxidanyl)butanedioate; 4-methylbenzenesulfonate; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: 2,3-bis(oxidanyl)butanedioate; 4-methylbenzenesulfonate; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: 2,3-dihydroxybutanedioate; 4-methylbenzenesulfonate; citrate CAS Name: 2,3-dihydroxybutanedioate; 2-hydroxypropane-1,2,3-tricarboxylate; 4-methylbenzenesulfonate IUPAC Name: 2,3-dihydroxybutanedioate; 2-hydroxypropane-1,2,3-tricarboxylate; 4-methylbenzenesulfonate Traditional Name: citrate tartrate tosylate Formula: C17H16O16S-6 MolecularWeight: 508.36434

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(C(=O)[O-])O)(C(=O)[O-])O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(C(=O)[O-])O)(C(=O)[O-])O

InChI

InChI=1S/C7H8O3S.C6H8O7.C4H6O6/c1-6-2-4-7(5-3-6)11(8,9)10;7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10/h2-5H,1H3,(H,8,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10)/p-6