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19149-47-4 | Butanedioic acid, 2-sulfo-, 1,4-bis(2-ethylhexyl) ester, magnesium salt (2:1)
CAS No: 19149-47-4 Catalog No: AG002FAD MDL No:
Product Description
Catalog Number:
AG002FAD
Chemical Name:
Butanedioic acid, 2-sulfo-, 1,4-bis(2-ethylhexyl) ester, magnesium salt (2:1)
CAS Number:
19149-47-4
Molecular Formula:
C40H76MgO14S2
Molecular Weight:
869.4580
IUPAC Name:
magnesium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
InChI:
InChI=1S/2C20H38O7S.Mg/c2*1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h2*16-18H,5-15H2,1-4H3,(H,23,24,25);/q;;+2/p-2
InChI Key:
LLYHINZLBZICAP-UHFFFAOYSA-L
SMILES:
CCCCC(COC(=O)CC(S(=O)(=O)O)C(=O)OCC(CCCC)CC)CC.CCCCC(COC(=O)CC(S(=O)(=O)O)C(=O)OCC(CCCC)CC)CC.[Mg]
EC Number:
242-841-8
Properties
Complexity:
526
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
866.437g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
867.443g/mol
Monoisotopic Mass:
866.437g/mol
Rotatable Bond Count:
34
Topological Polar Surface Area:
236A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
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