trisodium; ethane-1,2-diol; 2-sulfonatoterephthalate

Systemtic Name: trisodium; ethane-1,2-diol; 2-sulfonatoterephthalate Openeye Name: trisodium; ethylene glycol; 2-sulfonatoterephthalate CAS Name: trisodium; ethane-1,2-diol; 2-sulfonatoterephthalate IUPAC Name: trisodium; ethane-1,2-diol; 2-sulfonatoterephthalate Traditional Name: trisodium; ethylene glycol; 2-sulfonatoterephthalate Formula: C14H21Na3O13S MolecularWeight: 498.34305

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H6O7S.3C2H6O2.3Na/c9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15;3*3-1-2-4;;;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);3*3-4H,1-2H2;;;/q;;;;3*+1/p-3