2-sulfobutanedioate benzoate

Systemtic Name: 2-sulfobutanedioate benzoate Openeye Name: 2-sulfobutanedioate benzoate CAS Name: 2-sulfobutanedioate benzoate IUPAC Name: 2-sulfobutanedioate benzoate Traditional Name: 2-sulfosuccinate benzoate Formula: C23H21O30S4-9 MolecularWeight: 905.65484

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H6O2.4C4H6O7S/c8-7(9)6-4-2-1-3-5-6;4*5-3(6)1-2(4(7)8)12(9,10)11/h1-5H,(H,8,9);4*2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/p-9