sodium; 3-carboxy-5-sulfo-benzoate; hexanedioic acid; 4-(2-hydroxyethyloxycarbonyl)benzoic acid

Systemtic Name: sodium; 3-carboxy-5-sulfo-benzoate; hexanedioic acid; 4-(2-hydroxyethyloxycarbonyl)benzoic acid Openeye Name: sodium; adipic acid; 3-carboxy-5-sulfo-benzoate; 4-(2-hydroxyethoxycarbonyl)benzoic acid CAS Name: sodium; 3-carboxy-5-sulfobenzoate; hexanedioic acid; 4-[2-hydroxyethoxy(oxo)methyl]benzoic acid IUPAC Name: sodium; 3-carboxy-5-sulfobenzoate; hexanedioic acid; 4-(2-hydroxyethoxycarbonyl)benzoic acid Traditional Name: sodium; adipic acid; 3-carboxy-5-sulfo-benzoate; 4-(2-hydroxyethoxycarbonyl)benzoic acid Formula: C24H25NaO16S MolecularWeight: 624.50047

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C10H10O5.C8H6O7S.C6H10O4.Na/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13;9-7(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;/h1-4,11H,5-6H2,(H,12,13);1-3H,(H,9,10)(H,11,12)(H,13,14,15);1-4H2,(H,7,8)(H,9,10);/q;;;+1/p-1