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10044-00-5 | Butanedioic acid, 2-sulfo-, 1,4-dihexadecyl ester, sodium salt (1:1)
CAS No: 10044-00-5 Catalog No: AG0001ZU MDL No:
Product Description
Catalog Number:
AG0001ZU
Chemical Name:
Butanedioic acid, 2-sulfo-, 1,4-dihexadecyl ester, sodium salt (1:1)
CAS Number:
10044-00-5
Molecular Formula:
C36H70NaO7S
Molecular Weight:
669.9916
IUPAC Name:
sodium;1,4-dihexadecoxy-1,4-dioxobutane-2-sulfonate
InChI:
InChI=1S/C36H70O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42-35(37)33-34(44(39,40)41)36(38)43-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h34H,3-33H2,1-2H3,(H,39,40,41);/q;+1/p-1
InChI Key:
OJCVVWVJJBZCGB-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCC)S(=O)(=O)O.[Na]
EC Number:
233-147-6
Properties
Complexity:
755
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
668.466g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
668.991g/mol
Monoisotopic Mass:
668.466g/mol
Rotatable Bond Count:
36
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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