[4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate

C13H8F4O3S — CID 138961677

IUPAC[4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C13H8F4O3S/c14-11-5-1-9(2-6-11)10-3-7-12(8-4-10)20-21(18,19)13(15,16)17/h1-8H
InChIKeyGRPVEKJXRVINRU-UHFFFAOYSA-N
MW320.26 g/mol
LogP3.72
Rot. Bonds3

About [4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate

[4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate (PubChem CID 138961677) has the molecular formula C13H8F4O3S and a molecular weight of 320.26 g/mol. Its IUPAC name is [4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate
PubChem CID138961677
Molecular FormulaC13H8F4O3S
Molecular Weight320.26 g/mol
Exact Mass320.01
IUPAC Name[4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C13H8F4O3S/c14-11-5-1-9(2-6-11)10-3-7-12(8-4-10)20-21(18,19)13(15,16)17/h1-8H
InChIKeyGRPVEKJXRVINRU-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 53.72
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

bisphenol AF
CID 73864
2',4'-Difluoro(1,1'-biphenyl)-4-ol
CID 100955
4-Fluoro-4'-hydroxybiphenyl
CID 345420
4-Methylphenyl trifluoromethanesulphonate
CID 572481
[1,1'-Biphenyl]-4-yl methanesulfonate
CID 7313953
Dipotassium 4,4'-(hexafluoroisopropylidene)bisphenoxide
CID 90712
1,1-Bis(4-hydroxyphenyl)-2,2,2-trifluoroethane
CID 11380147
Sulfamic acid, [1,1'-biphenyl]-4-yl ester
CID 12411107
4''-(Trifluoromethyl)-4-biphenylyl sulfamate
CID 15541181
4-Methylphenyl nonafluorobutane-1-sulfonate
CID 13168749
4-(Trifluoromethyl)phenyl methanesulfonate
CID 15629018
2-Naphthyl Trifluoromethanesulfonate
CID 4546341

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate (CID 138961677) is [4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is GRPVEKJXRVINRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4O3S/c14-11-5-1-9(2-6-11)10-3-7-12(8-4-10)20-21(18,19)13(15,16)17/h1-8H.
What are the key properties of [4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate?
[4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 320.26 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 138961677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).