[1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate

C8H14F2O3S — CID 146049274

IUPAC[1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate
SMILESCC(F)(F)C1(COS(C)(=O)=O)CCC1
InChIInChI=1S/C8H14F2O3S/c1-7(9,10)8(4-3-5-8)6-13-14(2,11)12/h3-6H2,1-2H3
InChIKeySNCDJIWYAAYYNK-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.79
Rot. Bonds4

About [1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate

[1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate (PubChem CID 146049274) has the molecular formula C8H14F2O3S and a molecular weight of 228.26 g/mol. Its IUPAC name is [1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate
PubChem CID146049274
Molecular FormulaC8H14F2O3S
Molecular Weight228.26 g/mol
Exact Mass228.06
IUPAC Name[1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate
SMILESCC(F)(F)C1(COS(C)(=O)=O)CCC1
InChIInChI=1S/C8H14F2O3S/c1-7(9,10)8(4-3-5-8)6-13-14(2,11)12/h3-6H2,1-2H3
InChIKeySNCDJIWYAAYYNK-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.79
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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Related Compounds

3-(Trifluoromethyl)-hexyl methanesulfonate
CID 59378439
(1-(Trifluoromethyl)cyclobutyl)methyl methanesulfonate
CID 87404994
(1-(Trifluoromethyl)cyclobutyl)methyl trifluoromethanesulfonate
CID 117605186
(3,3-Difluoro-1-methylcyclobutyl)methyl methanesulfonate
CID 118061633
[3,3-Bis(fluoromethyl)cyclobutyl]methyl methanesulfonate
CID 118077532
(1-Methylcyclopentyl)methyl trifluoromethanesulfonate
CID 130949375
[1-(Trifluoromethyl)cyclobutyl]methyl fluoromethanesulfonate
CID 141704571
[1-(Trifluoromethyl)cyclopentyl]methyl methanesulfonate
CID 141704590
2-Ethylpentyl trifluoromethanesulfonate
CID 149527243
2-(3,3-Difluorocyclobutyl)ethyl methanesulfonate
CID 153321292
[3-(Trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl methanesulfonate
CID 163393607
[3-(Difluoromethyl)cyclobutyl]methyl methanesulfonate
CID 166528725

Frequently Asked Questions

What is the IUPAC name of [1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate?
The IUPAC name of [1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate (CID 146049274) is [1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate.
What is the SMILES notation for [1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate?
The canonical SMILES for [1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate is CC(F)(F)C1(COS(C)(=O)=O)CCC1.
What is the InChIKey of [1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate?
The InChIKey is SNCDJIWYAAYYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O3S/c1-7(9,10)8(4-3-5-8)6-13-14(2,11)12/h3-6H2,1-2H3.
What are the key properties of [1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate?
[1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate has a molecular weight of 228.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-difluoroethyl)cyclobutyl]methyl methanesulfonate is sourced from PubChem (CID 146049274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).