[3-(trifluoromethyl)phenyl] trifluoromethanesulfonate

C8H4F6O3S — CID 10685169

IUPAC[3-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C8H4F6O3S/c9-7(10,11)5-2-1-3-6(4-5)17-18(15,16)8(12,13)14/h1-4H
InChIKeyRTVXJTWXYGSQAI-UHFFFAOYSA-N
MW294.17 g/mol
LogP2.93
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] trifluoromethanesulfonate

[3-(trifluoromethyl)phenyl] trifluoromethanesulfonate (PubChem CID 10685169) has the molecular formula C8H4F6O3S and a molecular weight of 294.17 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] trifluoromethanesulfonate
PubChem CID10685169
Molecular FormulaC8H4F6O3S
Molecular Weight294.17 g/mol
Exact Mass293.98
IUPAC Name[3-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C8H4F6O3S/c9-7(10,11)5-2-1-3-6(4-5)17-18(15,16)8(12,13)14/h1-4H
InChIKeyRTVXJTWXYGSQAI-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'}

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(trifluoromethyl)phenyl] trifluoromethanesulfonate (CID 10685169) is [3-(trifluoromethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of [3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is RTVXJTWXYGSQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6O3S/c9-7(10,11)5-2-1-3-6(4-5)17-18(15,16)8(12,13)14/h1-4H.
What are the key properties of [3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
[3-(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 [3-(trifluoromethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10685169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).