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86415-32-9 | Butanedioic acid,2-sulfo-, 1,4-dieicosyl ester, sodium salt (1:1)
CAS No: 86415-32-9 Catalog No: AG004R6G MDL No:
Product Description
Catalog Number:
AG004R6G
Chemical Name:
Butanedioic acid,2-sulfo-, 1,4-dieicosyl ester, sodium salt (1:1)
CAS Number:
86415-32-9
Molecular Formula:
C44H85NaO7S
Molecular Weight:
781.1963
IUPAC Name:
sodium;1,4-di(icosoxy)-1,4-dioxobutane-2-sulfonate
InChI:
InChI=1S/C44H86O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-50-43(45)41-42(52(47,48)49)44(46)51-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h42H,3-41H2,1-2H3,(H,47,48,49);/q;+1/p-1
InChI Key:
QOAKRQDIGIEPDU-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCCCCCOC(=O)CC(S(=O)(=O)[O-])C(=O)OCCCCCCCCCCCCCCCCCCCC.[Na+]
EC Number:
289-232-3
Properties
Complexity:
878
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
780.591g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
781.207g/mol
Monoisotopic Mass:
780.591g/mol
Rotatable Bond Count:
44
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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