1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol

C12H20F4O4S — CID 103473949

IUPAC1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol
SMILESCS(=O)(=O)C1CCCC(C(O)COCC(F)(F)C(F)F)C1
InChIInChI=1S/C12H20F4O4S/c1-21(18,19)9-4-2-3-8(5-9)10(17)6-20-7-12(15,16)11(13)14/h8-11,17H,2-7H2,1H3
InChIKeyZKXPUHQNJWWLHM-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.87
Rot. Bonds7

About 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol

1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol (PubChem CID 103473949) has the molecular formula C12H20F4O4S and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol.

Molecular Properties

Compound Name1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol
PubChem CID103473949
Molecular FormulaC12H20F4O4S
Molecular Weight336.35 g/mol
Exact Mass336.10
IUPAC Name1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol
SMILESCS(=O)(=O)C1CCCC(C(O)COCC(F)(F)C(F)F)C1
InChIInChI=1S/C12H20F4O4S/c1-21(18,19)9-4-2-3-8(5-9)10(17)6-20-7-12(15,16)11(13)14/h8-11,17H,2-7H2,1H3
InChIKeyZKXPUHQNJWWLHM-UHFFFAOYSA-N
XLogP1.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(2-cyclohexyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate
CID 88860631
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
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
1-(4,4-Difluorocyclohexyl)-4-methylsulfonylbutan-1-ol
CID 105082591
1-(4,4-Difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol
CID 105101775

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol?
The IUPAC name of 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol (CID 103473949) is 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol.
What is the SMILES notation for 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol?
The canonical SMILES for 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol is CS(=O)(=O)C1CCCC(C(O)COCC(F)(F)C(F)F)C1.
What is the InChIKey of 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol?
The InChIKey is ZKXPUHQNJWWLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F4O4S/c1-21(18,19)9-4-2-3-8(5-9)10(17)6-20-7-12(15,16)11(13)14/h8-11,17H,2-7H2,1H3.
What are the key properties of 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol?
1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol has a molecular weight of 336.35 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylcyclohexyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol is sourced from PubChem (CID 103473949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).