3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol

C12H22F2O4S — CID 103147710

IUPAC3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol
SMILESCS(=O)(=O)C1CCCC(C(O)CCOCC(F)F)C1
InChIInChI=1S/C12H22F2O4S/c1-19(16,17)10-4-2-3-9(7-10)11(15)5-6-18-8-12(13)14/h9-12,15H,2-8H2,1H3
InChIKeyMKVGTKZOKHMCHS-UHFFFAOYSA-N
MW300.37 g/mol
LogP1.62
Rot. Bonds7

About 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol

3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol (PubChem CID 103147710) has the molecular formula C12H22F2O4S and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol
PubChem CID103147710
Molecular FormulaC12H22F2O4S
Molecular Weight300.37 g/mol
Exact Mass300.12
IUPAC Name3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol
SMILESCS(=O)(=O)C1CCCC(C(O)CCOCC(F)F)C1
InChIInChI=1S/C12H22F2O4S/c1-19(16,17)10-4-2-3-9(7-10)11(15)5-6-18-8-12(13)14/h9-12,15H,2-8H2,1H3
InChIKeyMKVGTKZOKHMCHS-UHFFFAOYSA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
1-(3-Methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanol
CID 103216985
3,3,3-Trifluoro-1-(3-methylsulfonylcyclohexyl)-2-(trifluoromethyl)propan-1-ol
CID 103312584
1-(3-Methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol
CID 103473949
(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
1-(4,4-Difluorocyclohexyl)-4-methylsulfonylbutan-1-ol
CID 105082591
4-Methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105082592

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol (CID 103147710) is 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol is CS(=O)(=O)C1CCCC(C(O)CCOCC(F)F)C1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol?
The InChIKey is MKVGTKZOKHMCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O4S/c1-19(16,17)10-4-2-3-9(7-10)11(15)5-6-18-8-12(13)14/h9-12,15H,2-8H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol?
3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol has a molecular weight of 300.37 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol is sourced from PubChem (CID 103147710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).