[4-(trifluoromethyl)cyclohexyl] methanesulfonate

C8H13F3O3S — CID 86668431

IUPAC[4-(trifluoromethyl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C8H13F3O3S/c1-15(12,13)14-7-4-2-6(3-5-7)8(9,10)11/h6-7H,2-5H2,1H3
InChIKeyYQENJXKMIZGHRL-UHFFFAOYSA-N
MW246.25 g/mol
LogP2.08
Rot. Bonds2

About [4-(trifluoromethyl)cyclohexyl] methanesulfonate

[4-(trifluoromethyl)cyclohexyl] methanesulfonate (PubChem CID 86668431) has the molecular formula C8H13F3O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] methanesulfonate
PubChem CID86668431
Molecular FormulaC8H13F3O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Name[4-(trifluoromethyl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C8H13F3O3S/c1-15(12,13)14-7-4-2-6(3-5-7)8(9,10)11/h6-7H,2-5H2,1H3
InChIKeyYQENJXKMIZGHRL-UHFFFAOYSA-N
XLogP2.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 52.08
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-(trifluoromethyl)cyclohexyl] methanesulfonate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] methanesulfonate (CID 86668431) is [4-(trifluoromethyl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] methanesulfonate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] methanesulfonate is CS(=O)(=O)OC1CCC(C(F)(F)F)CC1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] methanesulfonate?
The InChIKey is YQENJXKMIZGHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3S/c1-15(12,13)14-7-4-2-6(3-5-7)8(9,10)11/h6-7H,2-5H2,1H3.
What are the key properties of [4-(trifluoromethyl)cyclohexyl] methanesulfonate?
[4-(trifluoromethyl)cyclohexyl] methanesulfonate has a molecular weight of 246.25 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 86668431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).