[1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate

C7H11F3O3S — CID 87404994

IUPAC[1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(C(F)(F)F)CCC1
InChIInChI=1S/C7H11F3O3S/c1-14(11,12)13-5-6(3-2-4-6)7(8,9)10/h2-5H2,1H3
InChIKeyAGPWWILGGUBTKU-UHFFFAOYSA-N
MW232.22 g/mol
LogP1.70
Rot. Bonds3

About [1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate

[1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate (PubChem CID 87404994) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is [1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate
PubChem CID87404994
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name[1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(C(F)(F)F)CCC1
InChIInChI=1S/C7H11F3O3S/c1-14(11,12)13-5-6(3-2-4-6)7(8,9)10/h2-5H2,1H3
InChIKeyAGPWWILGGUBTKU-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
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 [1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate?
The IUPAC name of [1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate (CID 87404994) is [1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate.
What is the SMILES notation for [1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate?
The canonical SMILES for [1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate is CS(=O)(=O)OCC1(C(F)(F)F)CCC1.
What is the InChIKey of [1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate?
The InChIKey is AGPWWILGGUBTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-14(11,12)13-5-6(3-2-4-6)7(8,9)10/h2-5H2,1H3.
What are the key properties of [1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate?
[1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate has a molecular weight of 232.22 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 [1-(trifluoromethyl)cyclobutyl]methyl methanesulfonate is sourced from PubChem (CID 87404994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).