[1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate

C9H6Cl2F4O3S — CID 118361871

IUPAC[1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(CF)c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H6Cl2F4O3S/c10-6-1-5(2-7(11)3-6)8(4-12)18-19(16,17)9(13,14)15/h1-3,8H,4H2
InChIKeyQLFRKFUFHMGJHP-UHFFFAOYSA-N
MW341.11 g/mol
LogP3.87
Rot. Bonds4

About [1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate

[1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate (PubChem CID 118361871) has the molecular formula C9H6Cl2F4O3S and a molecular weight of 341.11 g/mol. Its IUPAC name is [1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate
PubChem CID118361871
Molecular FormulaC9H6Cl2F4O3S
Molecular Weight341.11 g/mol
Exact Mass339.94
IUPAC Name[1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(CF)c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H6Cl2F4O3S/c10-6-1-5(2-7(11)3-6)8(4-12)18-19(16,17)9(13,14)15/h1-3,8H,4H2
InChIKeyQLFRKFUFHMGJHP-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.11
LogP ≤ 53.87
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 [1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate?
The IUPAC name of [1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate (CID 118361871) is [1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate?
The canonical SMILES for [1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate is O=S(=O)(OC(CF)c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of [1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate?
The InChIKey is QLFRKFUFHMGJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F4O3S/c10-6-1-5(2-7(11)3-6)8(4-12)18-19(16,17)9(13,14)15/h1-3,8H,4H2.
What are the key properties of [1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate?
[1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate has a molecular weight of 341.11 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichlorophenyl)-2-fluoroethyl] trifluoromethanesulfonate is sourced from PubChem (CID 118361871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).