2,2-difluoroethyl methanesulfonate

C3H6F2O3S — CID 56776492

IUPAC2,2-difluoroethyl methanesulfonate
SMILESCS(=O)(=O)OCC(F)F
InChIInChI=1S/C3H6F2O3S/c1-9(6,7)8-2-3(4)5/h3H,2H2,1H3
InChIKeyJVLBOSKDGOGFEY-UHFFFAOYSA-N
MW160.14 g/mol
LogP0.23
Rot. Bonds3

About 2,2-difluoroethyl methanesulfonate

2,2-difluoroethyl methanesulfonate (PubChem CID 56776492) has the molecular formula C3H6F2O3S and a molecular weight of 160.14 g/mol. Its IUPAC name is 2,2-difluoroethyl methanesulfonate.

Molecular Properties

Compound Name2,2-difluoroethyl methanesulfonate
PubChem CID56776492
Molecular FormulaC3H6F2O3S
Molecular Weight160.14 g/mol
Exact Mass160.00
IUPAC Name2,2-difluoroethyl methanesulfonate
SMILESCS(=O)(=O)OCC(F)F
InChIInChI=1S/C3H6F2O3S/c1-9(6,7)8-2-3(4)5/h3H,2H2,1H3
InChIKeyJVLBOSKDGOGFEY-UHFFFAOYSA-N
XLogP0.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.14
LogP ≤ 50.23
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 2,2-difluoroethyl methanesulfonate?
The IUPAC name of 2,2-difluoroethyl methanesulfonate (CID 56776492) is 2,2-difluoroethyl methanesulfonate.
What is the SMILES notation for 2,2-difluoroethyl methanesulfonate?
The canonical SMILES for 2,2-difluoroethyl methanesulfonate is CS(=O)(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl methanesulfonate?
The InChIKey is JVLBOSKDGOGFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F2O3S/c1-9(6,7)8-2-3(4)5/h3H,2H2,1H3.
What are the key properties of 2,2-difluoroethyl methanesulfonate?
2,2-difluoroethyl methanesulfonate has a molecular weight of 160.14 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl methanesulfonate is sourced from PubChem (CID 56776492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).