5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one

C8H13F3O4S — CID 103213958

IUPAC5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one
SMILESCS(=O)(=O)CCCC(=O)COCC(F)(F)F
InChIInChI=1S/C8H13F3O4S/c1-16(13,14)4-2-3-7(12)5-15-6-8(9,10)11/h2-6H2,1H3
InChIKeyJXYBZOYGSJJRNW-UHFFFAOYSA-N
MW262.25 g/mol
LogP0.96
Rot. Bonds7

About 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one

5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one (PubChem CID 103213958) has the molecular formula C8H13F3O4S and a molecular weight of 262.25 g/mol. Its IUPAC name is 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one.

Molecular Properties

Compound Name5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one
PubChem CID103213958
Molecular FormulaC8H13F3O4S
Molecular Weight262.25 g/mol
Exact Mass262.05
IUPAC Name5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one
SMILESCS(=O)(=O)CCCC(=O)COCC(F)(F)F
InChIInChI=1S/C8H13F3O4S/c1-16(13,14)4-2-3-7(12)5-15-6-8(9,10)11/h2-6H2,1H3
InChIKeyJXYBZOYGSJJRNW-UHFFFAOYSA-N
XLogP0.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one?
The IUPAC name of 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one (CID 103213958) is 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one.
What is the SMILES notation for 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one?
The canonical SMILES for 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one is CS(=O)(=O)CCCC(=O)COCC(F)(F)F.
What is the InChIKey of 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one?
The InChIKey is JXYBZOYGSJJRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O4S/c1-16(13,14)4-2-3-7(12)5-15-6-8(9,10)11/h2-6H2,1H3.
What are the key properties of 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one?
5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one has a molecular weight of 262.25 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one is sourced from PubChem (CID 103213958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).