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

C13H21F3O3S — CID 105103960

IUPAC4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3O3S/c1-2-20(18,19)9-3-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h10-11H,2-9H2,1H3
InChIKeySYUIJSROYYVOMC-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.14
Rot. Bonds6

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

4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one (PubChem CID 105103960) has the molecular formula C13H21F3O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
PubChem CID105103960
Molecular FormulaC13H21F3O3S
Molecular Weight314.37 g/mol
Exact Mass314.12
IUPAC Name4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3O3S/c1-2-20(18,19)9-3-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h10-11H,2-9H2,1H3
InChIKeySYUIJSROYYVOMC-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

Analyze 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Cyclohexyl-2-(dimethyl-lambda4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone
CID 134920682
1-Cyclohexyl-2-(trifluoromethylsulfonyl)ethanone
CID 135084179
2-(3,3,3-Trifluoro-1-propylsulfanylpropyl)cyclohexan-1-one
CID 10611963
(2-Cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547416
Cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547441
Tert-butyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547469
Dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate
CID 18547517
(2-Cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547603
(2-Cyclohexyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547640
Tert-butyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
CID 18547749
(2-Cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
CID 18547751
Dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547772

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one (CID 105103960) is 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one is CCS(=O)(=O)CCCC(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
The InChIKey is SYUIJSROYYVOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O3S/c1-2-20(18,19)9-3-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h10-11H,2-9H2,1H3.
What are the key properties of 4-ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
4-ethylsulfonyl-1-[4-(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-[4-(trifluoromethyl)cyclohexyl]butan-1-one is sourced from PubChem (CID 105103960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).