[4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate

C9H6BrF5O3S — CID 22574872

IUPAC[4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate
SMILESCC(F)(F)c1cc(Br)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6BrF5O3S/c1-8(11,12)6-4-5(10)2-3-7(6)18-19(16,17)9(13,14)15/h2-4H,1H3
InChIKeyYEPBSXQTKMXLFC-UHFFFAOYSA-N
MW369.11 g/mol
LogP3.79
Rot. Bonds3

About [4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate

[4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate (PubChem CID 22574872) has the molecular formula C9H6BrF5O3S and a molecular weight of 369.11 g/mol. Its IUPAC name is [4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate
PubChem CID22574872
Molecular FormulaC9H6BrF5O3S
Molecular Weight369.11 g/mol
Exact Mass367.91
IUPAC Name[4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate
SMILESCC(F)(F)c1cc(Br)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6BrF5O3S/c1-8(11,12)6-4-5(10)2-3-7(6)18-19(16,17)9(13,14)15/h2-4H,1H3
InChIKeyYEPBSXQTKMXLFC-UHFFFAOYSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.11
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate (CID 22574872) is [4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate is CC(F)(F)c1cc(Br)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is YEPBSXQTKMXLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF5O3S/c1-8(11,12)6-4-5(10)2-3-7(6)18-19(16,17)9(13,14)15/h2-4H,1H3.
What are the key properties of [4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate?
[4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 369.11 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22574872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).