[3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate

C8H14F2O3S — CID 118077532

IUPAC[3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC(CF)(CF)C1
InChIInChI=1S/C8H14F2O3S/c1-14(11,12)13-4-7-2-8(3-7,5-9)6-10/h7H,2-6H2,1H3
InChIKeyUNABCHOWLAFXDX-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.30
Rot. Bonds5

About [3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate

[3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate (PubChem CID 118077532) has the molecular formula C8H14F2O3S and a molecular weight of 228.26 g/mol. Its IUPAC name is [3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate
PubChem CID118077532
Molecular FormulaC8H14F2O3S
Molecular Weight228.26 g/mol
Exact Mass228.06
IUPAC Name[3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC(CF)(CF)C1
InChIInChI=1S/C8H14F2O3S/c1-14(11,12)13-4-7-2-8(3-7,5-9)6-10/h7H,2-6H2,1H3
InChIKeyUNABCHOWLAFXDX-UHFFFAOYSA-N
XLogP1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.30
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 [3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate?
The IUPAC name of [3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate (CID 118077532) is [3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate.
What is the SMILES notation for [3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate?
The canonical SMILES for [3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate is CS(=O)(=O)OCC1CC(CF)(CF)C1.
What is the InChIKey of [3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate?
The InChIKey is UNABCHOWLAFXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O3S/c1-14(11,12)13-4-7-2-8(3-7,5-9)6-10/h7H,2-6H2,1H3.
What are the key properties of [3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate?
[3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate has a molecular weight of 228.26 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(fluoromethyl)cyclobutyl]methyl methanesulfonate is sourced from PubChem (CID 118077532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).