4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol

C13H23F3O3S — CID 105101751

IUPAC4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol
SMILESCCS(=O)(=O)CCCC(O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H23F3O3S/c1-2-20(18,19)9-5-8-12(17)10-6-3-4-7-11(10)13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyPJBLFHDXBUZTGY-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.93
Rot. Bonds6

About 4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol

4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol (PubChem CID 105101751) has the molecular formula C13H23F3O3S and a molecular weight of 316.39 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol.

Molecular Properties

Compound Name4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol
PubChem CID105101751
Molecular FormulaC13H23F3O3S
Molecular Weight316.39 g/mol
Exact Mass316.13
IUPAC Name4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol
SMILESCCS(=O)(=O)CCCC(O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H23F3O3S/c1-2-20(18,19)9-5-8-12(17)10-6-3-4-7-11(10)13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyPJBLFHDXBUZTGY-UHFFFAOYSA-N
XLogP2.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.93
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
trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol
CID 177300255
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
3,3,3-Trifluoro-1-(3-methylsulfonylcyclohexyl)-2-(trifluoromethyl)propan-1-ol
CID 103312584
(1S)-2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethanol
CID 104373677
(1R)-2,2,2-trifluoro-1-(3-methylsulfonylcyclohexyl)ethanol
CID 104373908
4-Methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105082569

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol?
The IUPAC name of 4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol (CID 105101751) is 4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol.
What is the SMILES notation for 4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol?
The canonical SMILES for 4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol is CCS(=O)(=O)CCCC(O)C1CCCCC1C(F)(F)F.
What is the InChIKey of 4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol?
The InChIKey is PJBLFHDXBUZTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O3S/c1-2-20(18,19)9-5-8-12(17)10-6-3-4-7-11(10)13(14,15)16/h10-12,17H,2-9H2,1H3.
What are the key properties of 4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol?
4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol has a molecular weight of 316.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol is sourced from PubChem (CID 105101751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).