disodium; methanal; 4-nonylphenol; 4-oxidanyl-4-oxidanylidene-2-sulfo-butanoate; oxirane; benzoate

Systemtic Name: disodium; methanal; 4-nonylphenol; 4-oxidanyl-4-oxidanylidene-2-sulfo-butanoate; oxirane; benzoate Openeye Name: disodium; formaldehyde; 4-hydroxy-4-oxo-2-sulfo-butanoate; 4-nonylphenol; oxirane; benzoate CAS Name: disodium; formaldehyde; 4-hydroxy-4-oxo-2-sulfobutanoate; 4-nonylphenol; oxirane; benzoate IUPAC Name: disodium; formaldehyde; 4-hydroxy-4-oxo-2-sulfobutanoate; 4-nonylphenol; oxirane; benzoate Traditional Name: disodium; ethylene oxide; formaldehyde; 4-hydroxy-4-keto-2-sulfo-butyrate; 4-nonylphenol; benzoate Formula: C29H40Na2O12S MolecularWeight: 658.66524

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CC=C(C=C1)O.C=O.C1CO1.C1=CC=C(C=C1)C(=O)[O-].C(C(C(=O)[O-])S(=O)(=O)O)C(=O)O.[Na+].[Na+]

Isomeric SMILES

CCCCCCCCCC1=CC=C(C=C1)O.C=O.C1CO1.C1=CC=C(C=C1)C(=O)[O-].C(C(C(=O)[O-])S(=O)(=O)O)C(=O)O.[Na+].[Na+]

InChI

InChI=1S/C15H24O.C7H6O2.C4H6O7S.C2H4O.CH2O.2Na/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;8-7(9)6-4-2-1-3-5-6;5-3(6)1-2(4(7)8)12(9,10)11;1-2-3-1;1-2;;/h10-13,16H,2-9H2,1H3;1-5H,(H,8,9);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1-2H2;1H2;;/q;;;;;2*+1/p-2