[4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate

C9H16F2O3S — CID 86642924

IUPAC[4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate
SMILESCC(F)(F)C1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C9H16F2O3S/c1-9(10,11)7-3-5-8(6-4-7)14-15(2,12)13/h7-8H,3-6H2,1-2H3
InChIKeyZMPHMDNVWULKGR-UHFFFAOYSA-N
MW242.29 g/mol
LogP2.18
Rot. Bonds3

About [4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate

[4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate (PubChem CID 86642924) has the molecular formula C9H16F2O3S and a molecular weight of 242.29 g/mol. Its IUPAC name is [4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate
PubChem CID86642924
Molecular FormulaC9H16F2O3S
Molecular Weight242.29 g/mol
Exact Mass242.08
IUPAC Name[4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate
SMILESCC(F)(F)C1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C9H16F2O3S/c1-9(10,11)7-3-5-8(6-4-7)14-15(2,12)13/h7-8H,3-6H2,1-2H3
InChIKeyZMPHMDNVWULKGR-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3,3-Difluorocyclohexyl)methyl methanesulfonate
CID 112756380
(4,4-Difluorocyclohexyl)methyl methanesulfonate
CID 10868050
(4-Tert-butylcyclohexyl) trifluoromethanesulfonate
CID 12181954
(4-Methylcyclohexyl) trifluoromethanesulfonate
CID 58319490
[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate
CID 59063118
(4,4-Dimethylcyclohexyl) trifluoromethanesulfonate
CID 60108812
4-(Trifluoromethyl)cyclohexyl methanesulfonate
CID 86668431
Cyclohexylethanol triflate
CID 87266712
[4-(1,1-Difluorobutyl)cyclohexyl] methanesulfonate
CID 87390022
[4-(1,1-Difluoropropyl)cyclohexyl] methanesulfonate
CID 87390057
4-Cyclohexylbutyl trifluoromethanesulfonate
CID 88152621
2-Methylnonan-3-yl trifluoromethanesulfonate
CID 88947428

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate?
The IUPAC name of [4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate (CID 86642924) is [4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate?
The canonical SMILES for [4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate is CC(F)(F)C1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of [4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate?
The InChIKey is ZMPHMDNVWULKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3S/c1-9(10,11)7-3-5-8(6-4-7)14-15(2,12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of [4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate?
[4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate has a molecular weight of 242.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoroethyl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 86642924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).