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

C9H4Cl2F6O3S — CID 118120527

IUPAC[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(c1cc(Cl)cc(Cl)c1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4Cl2F6O3S/c10-5-1-4(2-6(11)3-5)7(8(12,13)14)20-21(18,19)9(15,16)17/h1-3,7H
InChIKeyUESBTRXYCNYNBS-UHFFFAOYSA-N
MW377.09 g/mol
LogP4.46
Rot. Bonds3

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

[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate (PubChem CID 118120527) has the molecular formula C9H4Cl2F6O3S and a molecular weight of 377.09 g/mol. Its IUPAC name is [1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
PubChem CID118120527
Molecular FormulaC9H4Cl2F6O3S
Molecular Weight377.09 g/mol
Exact Mass375.92
IUPAC Name[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(c1cc(Cl)cc(Cl)c1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4Cl2F6O3S/c10-5-1-4(2-6(11)3-5)7(8(12,13)14)20-21(18,19)9(15,16)17/h1-3,7H
InChIKeyUESBTRXYCNYNBS-UHFFFAOYSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.09
LogP ≤ 54.46
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)-2,2,2-trifluoroethyl] trifluoromethanesulfonate?
The IUPAC name of [1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate (CID 118120527) is [1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate?
The canonical SMILES for [1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate is O=S(=O)(OC(c1cc(Cl)cc(Cl)c1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate?
The InChIKey is UESBTRXYCNYNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F6O3S/c10-5-1-4(2-6(11)3-5)7(8(12,13)14)20-21(18,19)9(15,16)17/h1-3,7H.
What are the key properties of [1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate?
[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate has a molecular weight of 377.09 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate is sourced from PubChem (CID 118120527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).