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

C9H15F3O4S — CID 103214136

IUPAC5-ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one
SMILESCCS(=O)(=O)CCCC(=O)COCC(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-2-17(14,15)5-3-4-8(13)6-16-7-9(10,11)12/h2-7H2,1H3
InChIKeySJWQCXSRAPAVKZ-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.35
Rot. Bonds8

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

5-ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one (PubChem CID 103214136) has the molecular formula C9H15F3O4S and a molecular weight of 276.28 g/mol. Its IUPAC name is 5-ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one.

Molecular Properties

Compound Name5-ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one
PubChem CID103214136
Molecular FormulaC9H15F3O4S
Molecular Weight276.28 g/mol
Exact Mass276.06
IUPAC Name5-ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one
SMILESCCS(=O)(=O)CCCC(=O)COCC(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-2-17(14,15)5-3-4-8(13)6-16-7-9(10,11)12/h2-7H2,1H3
InChIKeySJWQCXSRAPAVKZ-UHFFFAOYSA-N
XLogP1.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one?
The IUPAC name of 5-ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one (CID 103214136) is 5-ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one.
What is the SMILES notation for 5-ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one?
The canonical SMILES for 5-ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one is CCS(=O)(=O)CCCC(=O)COCC(F)(F)F.
What is the InChIKey of 5-ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one?
The InChIKey is SJWQCXSRAPAVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O4S/c1-2-17(14,15)5-3-4-8(13)6-16-7-9(10,11)12/h2-7H2,1H3.
What are the key properties of 5-ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one?
5-ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one has a molecular weight of 276.28 g/mol, XLogP of 1.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one is sourced from PubChem (CID 103214136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).