(4-phenylphenyl) trifluoromethanesulfonate

C13H9F3O3S — CID 11077493

IUPAC(4-phenylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C13H9F3O3S/c14-13(15,16)20(17,18)19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKeyRJFYGCJTUUXOOF-UHFFFAOYSA-N
MW302.27 g/mol
LogP3.58
Rot. Bonds3

About (4-phenylphenyl) trifluoromethanesulfonate

(4-phenylphenyl) trifluoromethanesulfonate (PubChem CID 11077493) has the molecular formula C13H9F3O3S and a molecular weight of 302.27 g/mol. Its IUPAC name is (4-phenylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-phenylphenyl) trifluoromethanesulfonate
PubChem CID11077493
Molecular FormulaC13H9F3O3S
Molecular Weight302.27 g/mol
Exact Mass302.02
IUPAC Name(4-phenylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C13H9F3O3S/c14-13(15,16)20(17,18)19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKeyRJFYGCJTUUXOOF-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 53.58
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-phenylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-phenylphenyl) trifluoromethanesulfonate (CID 11077493) is (4-phenylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-phenylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-phenylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of (4-phenylphenyl) trifluoromethanesulfonate?
The InChIKey is RJFYGCJTUUXOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O3S/c14-13(15,16)20(17,18)19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H.
What are the key properties of (4-phenylphenyl) trifluoromethanesulfonate?
(4-phenylphenyl) trifluoromethanesulfonate has a molecular weight of 302.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11077493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).