[3-(difluoromethyl)cyclobutyl]methyl methanesulfonate

C7H12F2O3S — CID 166528725

IUPAC[3-(difluoromethyl)cyclobutyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC(C(F)F)C1
InChIInChI=1S/C7H12F2O3S/c1-13(10,11)12-4-5-2-6(3-5)7(8)9/h5-7H,2-4H2,1H3
InChIKeyKAVYQWLKEZAHEI-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.25
Rot. Bonds4

About [3-(difluoromethyl)cyclobutyl]methyl methanesulfonate

[3-(difluoromethyl)cyclobutyl]methyl methanesulfonate (PubChem CID 166528725) has the molecular formula C7H12F2O3S and a molecular weight of 214.23 g/mol. Its IUPAC name is [3-(difluoromethyl)cyclobutyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(difluoromethyl)cyclobutyl]methyl methanesulfonate
PubChem CID166528725
Molecular FormulaC7H12F2O3S
Molecular Weight214.23 g/mol
Exact Mass214.05
IUPAC Name[3-(difluoromethyl)cyclobutyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC(C(F)F)C1
InChIInChI=1S/C7H12F2O3S/c1-13(10,11)12-4-5-2-6(3-5)7(8)9/h5-7H,2-4H2,1H3
InChIKeyKAVYQWLKEZAHEI-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.25
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-(difluoromethyl)cyclobutyl]methyl methanesulfonate?
The IUPAC name of [3-(difluoromethyl)cyclobutyl]methyl methanesulfonate (CID 166528725) is [3-(difluoromethyl)cyclobutyl]methyl methanesulfonate.
What is the SMILES notation for [3-(difluoromethyl)cyclobutyl]methyl methanesulfonate?
The canonical SMILES for [3-(difluoromethyl)cyclobutyl]methyl methanesulfonate is CS(=O)(=O)OCC1CC(C(F)F)C1.
What is the InChIKey of [3-(difluoromethyl)cyclobutyl]methyl methanesulfonate?
The InChIKey is KAVYQWLKEZAHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O3S/c1-13(10,11)12-4-5-2-6(3-5)7(8)9/h5-7H,2-4H2,1H3.
What are the key properties of [3-(difluoromethyl)cyclobutyl]methyl methanesulfonate?
[3-(difluoromethyl)cyclobutyl]methyl methanesulfonate has a molecular weight of 214.23 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)cyclobutyl]methyl methanesulfonate is sourced from PubChem (CID 166528725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).