(3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate

C7H12F2O3S — CID 118061633

IUPAC(3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate
SMILESCC1(COS(C)(=O)=O)CC(F)(F)C1
InChIInChI=1S/C7H12F2O3S/c1-6(3-7(8,9)4-6)5-12-13(2,10)11/h3-5H2,1-2H3
InChIKeyBMKSCCOZPIQRRJ-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.40
Rot. Bonds3

About (3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate

(3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate (PubChem CID 118061633) has the molecular formula C7H12F2O3S and a molecular weight of 214.23 g/mol. Its IUPAC name is (3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate.

Molecular Properties

Compound Name(3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate
PubChem CID118061633
Molecular FormulaC7H12F2O3S
Molecular Weight214.23 g/mol
Exact Mass214.05
IUPAC Name(3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate
SMILESCC1(COS(C)(=O)=O)CC(F)(F)C1
InChIInChI=1S/C7H12F2O3S/c1-6(3-7(8,9)4-6)5-12-13(2,10)11/h3-5H2,1-2H3
InChIKeyBMKSCCOZPIQRRJ-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.40
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-difluoro-1-methylcyclobutyl)methyl methanesulfonate?
The IUPAC name of (3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate (CID 118061633) is (3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate.
What is the SMILES notation for (3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate?
The canonical SMILES for (3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate is CC1(COS(C)(=O)=O)CC(F)(F)C1.
What is the InChIKey of (3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate?
The InChIKey is BMKSCCOZPIQRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O3S/c1-6(3-7(8,9)4-6)5-12-13(2,10)11/h3-5H2,1-2H3.
What are the key properties of (3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate?
(3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate has a molecular weight of 214.23 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-1-methylcyclobutyl)methyl methanesulfonate is sourced from PubChem (CID 118061633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).