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

C11H20F2O3S — CID 87390022

IUPAC[4-(1,1-difluorobutyl)cyclohexyl] methanesulfonate
SMILESCCCC(F)(F)C1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C11H20F2O3S/c1-3-8-11(12,13)9-4-6-10(7-5-9)16-17(2,14)15/h9-10H,3-8H2,1-2H3
InChIKeyLYTUDEVVLFQDFZ-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.96
Rot. Bonds5

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

[4-(1,1-difluorobutyl)cyclohexyl] methanesulfonate (PubChem CID 87390022) has the molecular formula C11H20F2O3S and a molecular weight of 270.34 g/mol. Its IUPAC name is [4-(1,1-difluorobutyl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-(1,1-difluorobutyl)cyclohexyl] methanesulfonate
PubChem CID87390022
Molecular FormulaC11H20F2O3S
Molecular Weight270.34 g/mol
Exact Mass270.11
IUPAC Name[4-(1,1-difluorobutyl)cyclohexyl] methanesulfonate
SMILESCCCC(F)(F)C1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C11H20F2O3S/c1-3-8-11(12,13)9-4-6-10(7-5-9)16-17(2,14)15/h9-10H,3-8H2,1-2H3
InChIKeyLYTUDEVVLFQDFZ-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluorobutyl)cyclohexyl] methanesulfonate?
The IUPAC name of [4-(1,1-difluorobutyl)cyclohexyl] methanesulfonate (CID 87390022) is [4-(1,1-difluorobutyl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-(1,1-difluorobutyl)cyclohexyl] methanesulfonate?
The canonical SMILES for [4-(1,1-difluorobutyl)cyclohexyl] methanesulfonate is CCCC(F)(F)C1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of [4-(1,1-difluorobutyl)cyclohexyl] methanesulfonate?
The InChIKey is LYTUDEVVLFQDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O3S/c1-3-8-11(12,13)9-4-6-10(7-5-9)16-17(2,14)15/h9-10H,3-8H2,1-2H3.
What are the key properties of [4-(1,1-difluorobutyl)cyclohexyl] methanesulfonate?
[4-(1,1-difluorobutyl)cyclohexyl] methanesulfonate has a molecular weight of 270.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluorobutyl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 87390022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).