[2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate

C7H9F2NO4S — CID 87280182

IUPAC[2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCC(F)(F)c1nc(COS(C)(=O)=O)co1
InChIInChI=1S/C7H9F2NO4S/c1-7(8,9)6-10-5(3-13-6)4-14-15(2,11)12/h3H,4H2,1-2H3
InChIKeyWGEWUKVLKOHFEW-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.26
Rot. Bonds4

About [2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate

[2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate (PubChem CID 87280182) has the molecular formula C7H9F2NO4S and a molecular weight of 241.21 g/mol. Its IUPAC name is [2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate
PubChem CID87280182
Molecular FormulaC7H9F2NO4S
Molecular Weight241.21 g/mol
Exact Mass241.02
IUPAC Name[2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCC(F)(F)c1nc(COS(C)(=O)=O)co1
InChIInChI=1S/C7H9F2NO4S/c1-7(8,9)6-10-5(3-13-6)4-14-15(2,11)12/h3H,4H2,1-2H3
InChIKeyWGEWUKVLKOHFEW-UHFFFAOYSA-N
XLogP1.26
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate?
The IUPAC name of [2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate (CID 87280182) is [2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate is CC(F)(F)c1nc(COS(C)(=O)=O)co1.
What is the InChIKey of [2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate?
The InChIKey is WGEWUKVLKOHFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO4S/c1-7(8,9)6-10-5(3-13-6)4-14-15(2,11)12/h3H,4H2,1-2H3.
What are the key properties of [2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate?
[2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate has a molecular weight of 241.21 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-difluoroethyl)-1,3-oxazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 87280182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).