1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate

C11H12F2O4S — CID 22494907

IUPAC1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C11H12F2O4S/c1-7(17-18(2,14)15)11(6-16-11)9-4-3-8(12)5-10(9)13/h3-5,7H,6H2,1-2H3
InChIKeyKYQJBAUPFTXLDY-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.55
Rot. Bonds4

About 1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate

1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate (PubChem CID 22494907) has the molecular formula C11H12F2O4S and a molecular weight of 278.28 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate
PubChem CID22494907
Molecular FormulaC11H12F2O4S
Molecular Weight278.28 g/mol
Exact Mass278.04
IUPAC Name1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C11H12F2O4S/c1-7(17-18(2,14)15)11(6-16-11)9-4-3-8(12)5-10(9)13/h3-5,7H,6H2,1-2H3
InChIKeyKYQJBAUPFTXLDY-UHFFFAOYSA-N
XLogP1.55
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate?
The IUPAC name of 1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate (CID 22494907) is 1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate is CC(OS(C)(=O)=O)C1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate?
The InChIKey is KYQJBAUPFTXLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4S/c1-7(17-18(2,14)15)11(6-16-11)9-4-3-8(12)5-10(9)13/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate?
1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate has a molecular weight of 278.28 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 22494907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).