[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate

C11H9F5O4S — CID 10758948

IUPAC[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate
SMILESC[C@H](OS(=O)(=O)C(F)(F)F)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C11H9F5O4S/c1-6(20-21(17,18)11(14,15)16)10(5-19-10)8-3-2-7(12)4-9(8)13/h2-4,6H,5H2,1H3/t6-,10+/m0/s1
InChIKeyPFOAMCWXVGRGNW-QUBYGPBYSA-N
MW332.25 g/mol
LogP2.44
Rot. Bonds4

About [(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate

[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate (PubChem CID 10758948) has the molecular formula C11H9F5O4S and a molecular weight of 332.25 g/mol. Its IUPAC name is [(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate
PubChem CID10758948
Molecular FormulaC11H9F5O4S
Molecular Weight332.25 g/mol
Exact Mass332.01
IUPAC Name[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate
SMILESC[C@H](OS(=O)(=O)C(F)(F)F)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C11H9F5O4S/c1-6(20-21(17,18)11(14,15)16)10(5-19-10)8-3-2-7(12)4-9(8)13/h2-4,6H,5H2,1H3/t6-,10+/m0/s1
InChIKeyPFOAMCWXVGRGNW-QUBYGPBYSA-N
XLogP2.44
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 52.44
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate?
The IUPAC name of [(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate (CID 10758948) is [(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate is C[C@H](OS(=O)(=O)C(F)(F)F)[C@@]1(c2ccc(F)cc2F)CO1.
What is the InChIKey of [(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate?
The InChIKey is PFOAMCWXVGRGNW-QUBYGPBYSA-N. The full InChI is InChI=1S/C11H9F5O4S/c1-6(20-21(17,18)11(14,15)16)10(5-19-10)8-3-2-7(12)4-9(8)13/h2-4,6H,5H2,1H3/t6-,10+/m0/s1.
What are the key properties of [(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate?
[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate has a molecular weight of 332.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 10758948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).