[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate

C8H11F3O3S — CID 163393607

IUPAC[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C8H11F3O3S/c1-15(12,13)14-5-6-2-7(3-6,4-6)8(9,10)11/h2-5H2,1H3
InChIKeyDJPKTUBRWSPDFL-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.70
Rot. Bonds3

About [3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate

[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate (PubChem CID 163393607) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is [3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate
PubChem CID163393607
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Name[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C8H11F3O3S/c1-15(12,13)14-5-6-2-7(3-6,4-6)8(9,10)11/h2-5H2,1H3
InChIKeyDJPKTUBRWSPDFL-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 51.70
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 [3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate?
The IUPAC name of [3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate (CID 163393607) is [3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate.
What is the SMILES notation for [3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate?
The canonical SMILES for [3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate is CS(=O)(=O)OCC12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of [3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate?
The InChIKey is DJPKTUBRWSPDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S/c1-15(12,13)14-5-6-2-7(3-6,4-6)8(9,10)11/h2-5H2,1H3.
What are the key properties of [3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate?
[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate has a molecular weight of 244.23 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate is sourced from PubChem (CID 163393607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).