bis(4-fluorophenyl)methyl trifluoromethanesulfonate

C14H9F5O3S — CID 146467020

IUPACbis(4-fluorophenyl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OC(c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C14H9F5O3S/c15-11-5-1-9(2-6-11)13(10-3-7-12(16)8-4-10)22-23(20,21)14(17,18)19/h1-8,13H
InChIKeyMVAVTVYNKUWSBY-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.92
Rot. Bonds4

About bis(4-fluorophenyl)methyl trifluoromethanesulfonate

bis(4-fluorophenyl)methyl trifluoromethanesulfonate (PubChem CID 146467020) has the molecular formula C14H9F5O3S and a molecular weight of 352.28 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl trifluoromethanesulfonate
PubChem CID146467020
Molecular FormulaC14H9F5O3S
Molecular Weight352.28 g/mol
Exact Mass352.02
IUPAC Namebis(4-fluorophenyl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OC(c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C14H9F5O3S/c15-11-5-1-9(2-6-11)13(10-3-7-12(16)8-4-10)22-23(20,21)14(17,18)19/h1-8,13H
InChIKeyMVAVTVYNKUWSBY-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.92
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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Related Compounds

1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene
CID 86173511
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87118643
bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate
CID 16688576
[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate
CID 159832326
azane;[iodo(phenyl)methyl] trifluoromethanesulfonate
CID 175222940
azane;[bromo(phenyl)methyl] trifluoromethanesulfonate
CID 175388177
[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
CID 168943317
[1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate
CID 118361867
1-(4-fluorophenyl)ethyl methanesulfonate
CID 23188672
[(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
CID 86707400
O-[bis(4-fluorophenyl)methyl]hydroxylamine;hydrochloride
CID 22989786

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)methyl trifluoromethanesulfonate?
The IUPAC name of bis(4-fluorophenyl)methyl trifluoromethanesulfonate (CID 146467020) is bis(4-fluorophenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for bis(4-fluorophenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for bis(4-fluorophenyl)methyl trifluoromethanesulfonate is O=S(=O)(OC(c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of bis(4-fluorophenyl)methyl trifluoromethanesulfonate?
The InChIKey is MVAVTVYNKUWSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5O3S/c15-11-5-1-9(2-6-11)13(10-3-7-12(16)8-4-10)22-23(20,21)14(17,18)19/h1-8,13H.
What are the key properties of bis(4-fluorophenyl)methyl trifluoromethanesulfonate?
bis(4-fluorophenyl)methyl trifluoromethanesulfonate has a molecular weight of 352.28 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 146467020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).