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149339-57-1 | Propanoic acid, 3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thio]-
CAS No: 149339-57-1 Catalog No: AG001LLD MDL No:
Product Description
Catalog Number:
AG001LLD
Chemical Name:
Propanoic acid, 3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thio]-
CAS Number:
149339-57-1
Molecular Formula:
C11H9F13O2S
Molecular Weight:
452.2322
IUPAC Name:
3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid
InChI:
InChI=1S/C11H9F13O2S/c12-6(13,2-4-27-3-1-5(25)26)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2,(H,25,26)
InChI Key:
XAZKWGLYRRMFFE-UHFFFAOYSA-N
SMILES:
OC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Properties
Complexity:
529
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.012g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
452.23g/mol
Monoisotopic Mass:
452.012g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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