4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one

C13H21F3O3S — CID 105103897

IUPAC4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H21F3O3S/c1-2-20(18,19)8-4-7-12(17)10-5-3-6-11(9-10)13(14,15)16/h10-11H,2-9H2,1H3
InChIKeyUOEYFSXBENGZNG-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.14
Rot. Bonds6

About 4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one

4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one (PubChem CID 105103897) has the molecular formula C13H21F3O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one
PubChem CID105103897
Molecular FormulaC13H21F3O3S
Molecular Weight314.37 g/mol
Exact Mass314.12
IUPAC Name4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H21F3O3S/c1-2-20(18,19)8-4-7-12(17)10-5-3-6-11(9-10)13(14,15)16/h10-11H,2-9H2,1H3
InChIKeyUOEYFSXBENGZNG-UHFFFAOYSA-N
XLogP3.14
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one (CID 105103897) is 4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one is CCS(=O)(=O)CCCC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one?
The InChIKey is UOEYFSXBENGZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O3S/c1-2-20(18,19)8-4-7-12(17)10-5-3-6-11(9-10)13(14,15)16/h10-11H,2-9H2,1H3.
What are the key properties of 4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one?
4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one has a molecular weight of 314.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-one is sourced from PubChem (CID 105103897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).