(3,5-difluorophenyl)methyl trifluoromethanesulfonate

C8H5F5O3S — CID 106529014

IUPAC(3,5-difluorophenyl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCc1cc(F)cc(F)c1)C(F)(F)F
InChIInChI=1S/C8H5F5O3S/c9-6-1-5(2-7(10)3-6)4-16-17(14,15)8(11,12)13/h1-3H,4H2
InChIKeyQAHWGNIJJMXSOP-UHFFFAOYSA-N
MW276.18 g/mol
LogP2.33
Rot. Bonds3

About (3,5-difluorophenyl)methyl trifluoromethanesulfonate

(3,5-difluorophenyl)methyl trifluoromethanesulfonate (PubChem CID 106529014) has the molecular formula C8H5F5O3S and a molecular weight of 276.18 g/mol. Its IUPAC name is (3,5-difluorophenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,5-difluorophenyl)methyl trifluoromethanesulfonate
PubChem CID106529014
Molecular FormulaC8H5F5O3S
Molecular Weight276.18 g/mol
Exact Mass275.99
IUPAC Name(3,5-difluorophenyl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCc1cc(F)cc(F)c1)C(F)(F)F
InChIInChI=1S/C8H5F5O3S/c9-6-1-5(2-7(10)3-6)4-16-17(14,15)8(11,12)13/h1-3H,4H2
InChIKeyQAHWGNIJJMXSOP-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 52.33
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 (3,5-difluorophenyl)methyl trifluoromethanesulfonate?
The IUPAC name of (3,5-difluorophenyl)methyl trifluoromethanesulfonate (CID 106529014) is (3,5-difluorophenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (3,5-difluorophenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (3,5-difluorophenyl)methyl trifluoromethanesulfonate is O=S(=O)(OCc1cc(F)cc(F)c1)C(F)(F)F.
What is the InChIKey of (3,5-difluorophenyl)methyl trifluoromethanesulfonate?
The InChIKey is QAHWGNIJJMXSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F5O3S/c9-6-1-5(2-7(10)3-6)4-16-17(14,15)8(11,12)13/h1-3H,4H2.
What are the key properties of (3,5-difluorophenyl)methyl trifluoromethanesulfonate?
(3,5-difluorophenyl)methyl trifluoromethanesulfonate has a molecular weight of 276.18 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 106529014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).