[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate

C8H4F6O3S — CID 10565698

IUPAC[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C8H4F6O3S/c9-7(10,11)5-1-3-6(4-2-5)17-18(15,16)8(12,13)14/h1-4H
InChIKeyDJHQEXVEXPOXGG-UHFFFAOYSA-N
MW294.17 g/mol
LogP2.93
Rot. Bonds2

About [4-(trifluoromethyl)phenyl] trifluoromethanesulfonate

[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate (PubChem CID 10565698) has the molecular formula C8H4F6O3S and a molecular weight of 294.17 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
PubChem CID10565698
Molecular FormulaC8H4F6O3S
Molecular Weight294.17 g/mol
Exact Mass293.98
IUPAC Name[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C8H4F6O3S/c9-7(10,11)5-1-3-6(4-2-5)17-18(15,16)8(12,13)14/h1-4H
InChIKeyDJHQEXVEXPOXGG-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 52.93
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'}

Analyze [4-(trifluoromethyl)phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenyl nonafluorobutane-1-sulfonate
CID 429733
(2-Methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 429734
4-Methylphenyl trifluoromethanesulphonate
CID 572481
p-Tolyl 2-phenylethenesulfonate
CID 6161619
Sulfamic acid 4-trifluoromethyl-phenyl ester
CID 11806775
4-Methylphenyl nonafluorobutane-1-sulfonate
CID 13168749
4-(Trifluoromethyl)phenyl methanesulfonate
CID 15629018
Phenyl Trifluoromethanesulfonate
CID 548641
o-Tolyl Trifluoromethanesulfonate
CID 572025
3-(Trifluoromethyl)phenyl trifluoromethanesulphonate
CID 10685169
4-Biphenylyl Trifluoromethanesulfonate
CID 11077493
4-Ethylphenyl sulfate
CID 20822573

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(trifluoromethyl)phenyl] trifluoromethanesulfonate (CID 10565698) is [4-(trifluoromethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of [4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is DJHQEXVEXPOXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6O3S/c9-7(10,11)5-1-3-6(4-2-5)17-18(15,16)8(12,13)14/h1-4H.
What are the key properties of [4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 294.17 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10565698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).