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89863-55-8 | Thiophene, 2-[1-(nitromethyl)-2-[(tridecafluorohexyl)sulfonyl]ethyl]-
CAS No: 89863-55-8 Catalog No: AG003WHL MDL No:
Product Description
Catalog Number:
AG003WHL
Chemical Name:
Thiophene, 2-[1-(nitromethyl)-2-[(tridecafluorohexyl)sulfonyl]ethyl]-
CAS Number:
89863-55-8
Molecular Formula:
C13H8F13NO4S2
Molecular Weight:
553.3162
IUPAC Name:
2-[1-nitro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)propan-2-yl]thiophene
InChI:
InChI=1S/C13H8F13NO4S2/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)33(30,31)5-6(4-27(28)29)7-2-1-3-32-7/h1-3,6H,4-5H2
InChI Key:
WASVVIHNNMGYIK-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)CC(c1cccs1)CS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Properties
Complexity:
833
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
552.969g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
553.309g/mol
Monoisotopic Mass:
552.969g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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