(2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate

C3H2BrF5O3S — CID 122164224

IUPAC(2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)Br)C(F)(F)F
InChIInChI=1S/C3H2BrF5O3S/c4-2(5,6)1-12-13(10,11)3(7,8)9/h1H2
InChIKeyXWARBAIUQRCYHI-UHFFFAOYSA-N
MW293.01 g/mol
LogP1.84
Rot. Bonds3

About (2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate

(2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate (PubChem CID 122164224) has the molecular formula C3H2BrF5O3S and a molecular weight of 293.01 g/mol. Its IUPAC name is (2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate
PubChem CID122164224
Molecular FormulaC3H2BrF5O3S
Molecular Weight293.01 g/mol
Exact Mass291.88
IUPAC Name(2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)Br)C(F)(F)F
InChIInChI=1S/C3H2BrF5O3S/c4-2(5,6)1-12-13(10,11)3(7,8)9/h1H2
InChIKeyXWARBAIUQRCYHI-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.01
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate?
The IUPAC name of (2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate (CID 122164224) is (2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate?
The canonical SMILES for (2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)Br)C(F)(F)F.
What is the InChIKey of (2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate?
The InChIKey is XWARBAIUQRCYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrF5O3S/c4-2(5,6)1-12-13(10,11)3(7,8)9/h1H2.
What are the key properties of (2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate?
(2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate has a molecular weight of 293.01 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2,2-difluoroethyl) trifluoromethanesulfonate is sourced from PubChem (CID 122164224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).