phenyl trifluoromethanesulfonate

C7H5F3O3S — CID 548641

IUPACphenyl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C7H5F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h1-5H
InChIKeyGRJHONXDTNBDTC-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.91
Rot. Bonds2

About phenyl trifluoromethanesulfonate

phenyl trifluoromethanesulfonate (PubChem CID 548641) has the molecular formula C7H5F3O3S and a molecular weight of 226.18 g/mol. Its IUPAC name is phenyl trifluoromethanesulfonate.

Molecular Properties

Compound Namephenyl trifluoromethanesulfonate
PubChem CID548641
Molecular FormulaC7H5F3O3S
Molecular Weight226.18 g/mol
Exact Mass225.99
IUPAC Namephenyl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C7H5F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h1-5H
InChIKeyGRJHONXDTNBDTC-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 51.91
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 phenyl trifluoromethanesulfonate?
The IUPAC name of phenyl trifluoromethanesulfonate (CID 548641) is phenyl trifluoromethanesulfonate.
What is the SMILES notation for phenyl trifluoromethanesulfonate?
The canonical SMILES for phenyl trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1)C(F)(F)F.
What is the InChIKey of phenyl trifluoromethanesulfonate?
The InChIKey is GRJHONXDTNBDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h1-5H.
What are the key properties of phenyl trifluoromethanesulfonate?
phenyl trifluoromethanesulfonate has a molecular weight of 226.18 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl trifluoromethanesulfonate is sourced from PubChem (CID 548641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).