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Home > Aldehydes > 104133-71-3
104133-71-3 | disodium; formaldehyde; 4-hydroxy-4-oxo-2-sulfo-butanoate; 4-nonylphenol; oxirane; benzoate
CAS No: 104133-71-3 Catalog No: AG007EN1 MDL No:
Product Description
Catalog Number:
AG007EN1
Chemical Name:
disodium; formaldehyde; 4-hydroxy-4-oxo-2-sulfo-butanoate; 4-nonylphenol; oxirane; benzoate
CAS Number:
104133-71-3
Molecular Formula:
C29H40Na2O12S
Molecular Weight:
658.6652
IUPAC Name:
disodium;formaldehyde;4-hydroxy-4-oxo-2-sulfobutanoate;4-nonylphenol;oxirane;benzoate
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
InChI Key:
VCCOJJWYQYABBJ-UHFFFAOYSA-L
SMILES:
O1CC1.[O-]C(=O)c1ccccc1.OC(=O)CC(S(=O)(=O)O)C(=O)[O-].CCCCCCCCCc1ccc(cc1)O.O=C.[Na+].[Na+]
Properties
Complexity:
535
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
7
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
658.204g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
658.667g/mol
Monoisotopic Mass:
658.204g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
230A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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