1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one

C11H18F2O3S — CID 105084255

IUPAC1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H18F2O3S/c1-17(15,16)8-2-3-10(14)9-4-6-11(12,13)7-5-9/h9H,2-8H2,1H3
InChIKeyIWPYTNSSTRGYDH-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.21
Rot. Bonds5

About 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one

1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one (PubChem CID 105084255) has the molecular formula C11H18F2O3S and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one
PubChem CID105084255
Molecular FormulaC11H18F2O3S
Molecular Weight268.32 g/mol
Exact Mass268.09
IUPAC Name1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H18F2O3S/c1-17(15,16)8-2-3-10(14)9-4-6-11(12,13)7-5-9/h9H,2-8H2,1H3
InChIKeyIWPYTNSSTRGYDH-UHFFFAOYSA-N
XLogP2.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Methanesulfonylmethyl)cyclohexan-1-one
CID 119057001
1-Cyclohexyl-2-(dimethyl-lambda4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone
CID 134920682
1-Cyclohexyl-2-(trifluoromethylsulfonyl)ethanone
CID 135084179
1-Cyclohexyl-4-(trifluoromethylsulfanyl)butan-1-one
CID 138977573
Ethanone, 1-cyclohexyl-2-(methylsulfinyl)-
CID 557856
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-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
CID 18547430
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

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one (CID 105084255) is 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one?
The InChIKey is IWPYTNSSTRGYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O3S/c1-17(15,16)8-2-3-10(14)9-4-6-11(12,13)7-5-9/h9H,2-8H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one?
1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one has a molecular weight of 268.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 105084255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).