sodium; 3-carboxy-5-sulfo-benzoate; hexanedioic acid; hexane-1,6-diol

Systemtic Name: sodium; 3-carboxy-5-sulfo-benzoate; hexanedioic acid; hexane-1,6-diol Openeye Name: sodium; adipic acid; 3-carboxy-5-sulfo-benzoate; hexane-1,6-diol CAS Name: sodium; 3-carboxy-5-sulfobenzoate; hexanedioic acid; hexane-1,6-diol IUPAC Name: sodium; 3-carboxy-5-sulfobenzoate; hexanedioic acid; hexane-1,6-diol Traditional Name: sodium; adipic acid; 3-carboxy-5-sulfo-benzoate; hexane-1,6-diol Formula: C20H29NaO13S MolecularWeight: 532.49123

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C=C1C(=O)O)S(=O)(=O)O)C(=O)[O-].C(CCCO)CCO.C(CCC(=O)O)CC(=O)O.[Na+]

Isomeric SMILES

C1=C(C=C(C=C1C(=O)O)S(=O)(=O)O)C(=O)[O-].C(CCCO)CCO.C(CCC(=O)O)CC(=O)O.[Na+]

InChI

InChI=1S/C8H6O7S.C6H10O4.C6H14O2.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2;/q;;;+1/p-1