1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol

C12H22F2O3S — CID 105101775

IUPAC1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H22F2O3S/c1-2-18(16,17)9-3-4-11(15)10-5-7-12(13,14)8-6-10/h10-11,15H,2-9H2,1H3
InChIKeyTZBWTELYEHESGL-UHFFFAOYSA-N
MW284.37 g/mol
LogP2.39
Rot. Bonds6

About 1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol

1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol (PubChem CID 105101775) has the molecular formula C12H22F2O3S and a molecular weight of 284.37 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol
PubChem CID105101775
Molecular FormulaC12H22F2O3S
Molecular Weight284.37 g/mol
Exact Mass284.13
IUPAC Name1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H22F2O3S/c1-2-18(16,17)9-3-4-11(15)10-5-7-12(13,14)8-6-10/h10-11,15H,2-9H2,1H3
InChIKeyTZBWTELYEHESGL-UHFFFAOYSA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3,3-Difluorobutylsulfonylmethyl)cyclohexyl]methanol
CID 59378323
[4-(3,3,3-Trifluoropropylsulfonylmethyl)cyclohexyl]methanol
CID 67249606
(2R)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol
CID 161050588
(2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol
CID 161050589
trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol
CID 177300255
1-(3-Ethylsulfonylpropyl)-4-(trifluoromethyl)cyclohexan-1-ol
CID 65153861
3,3,3-Trifluoro-1-(3-methylsulfonylcyclohexyl)propan-1-ol
CID 80060553
2,2,2-Trifluoro-1-(3-methylsulfonylcyclohexyl)ethanol
CID 80061029
4,4,4-Trifluoro-1-(3-methylsulfonylcyclohexyl)butan-1-ol
CID 80063240
1-(3-Methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147431
3-(2,2-Difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol
CID 103147710
1-(3-Methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanol
CID 103216985

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol (CID 105101775) is 1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol is CCS(=O)(=O)CCCC(O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol?
The InChIKey is TZBWTELYEHESGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O3S/c1-2-18(16,17)9-3-4-11(15)10-5-7-12(13,14)8-6-10/h10-11,15H,2-9H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol?
1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol has a molecular weight of 284.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol is sourced from PubChem (CID 105101775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).