[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate

C8H2ClF7O3S — CID 155128177

IUPAC[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(F)c(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H2ClF7O3S/c9-4-1-3(19-20(17,18)8(14,15)16)2-5(10)6(4)7(11,12)13/h1-2H
InChIKeyZZUZBJCTKZCVQT-UHFFFAOYSA-N
MW346.61 g/mol
LogP3.73
Rot. Bonds2

About [3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate

[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate (PubChem CID 155128177) has the molecular formula C8H2ClF7O3S and a molecular weight of 346.61 g/mol. Its IUPAC name is [3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
PubChem CID155128177
Molecular FormulaC8H2ClF7O3S
Molecular Weight346.61 g/mol
Exact Mass345.93
IUPAC Name[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(F)c(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H2ClF7O3S/c9-4-1-3(19-20(17,18)8(14,15)16)2-5(10)6(4)7(11,12)13/h1-2H
InChIKeyZZUZBJCTKZCVQT-UHFFFAOYSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 53.73
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 [3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate (CID 155128177) is [3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(F)c(C(F)(F)F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of [3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is ZZUZBJCTKZCVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF7O3S/c9-4-1-3(19-20(17,18)8(14,15)16)2-5(10)6(4)7(11,12)13/h1-2H.
What are the key properties of [3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 346.61 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-fluoro-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 155128177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).