1,2,2-trichloroethyl trifluoromethanesulfonate

C3H2Cl3F3O3S — CID 12599142

IUPAC1,2,2-trichloroethyl trifluoromethanesulfonate
SMILESO=S(=O)(OC(Cl)C(Cl)Cl)C(F)(F)F
InChIInChI=1S/C3H2Cl3F3O3S/c4-1(5)2(6)12-13(10,11)3(7,8)9/h1-2H
InChIKeyMLPZYSUEUMPXGI-UHFFFAOYSA-N
MW281.47 g/mol
LogP2.22
Rot. Bonds3

About 1,2,2-trichloroethyl trifluoromethanesulfonate

1,2,2-trichloroethyl trifluoromethanesulfonate (PubChem CID 12599142) has the molecular formula C3H2Cl3F3O3S and a molecular weight of 281.47 g/mol. Its IUPAC name is 1,2,2-trichloroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2,2-trichloroethyl trifluoromethanesulfonate
PubChem CID12599142
Molecular FormulaC3H2Cl3F3O3S
Molecular Weight281.47 g/mol
Exact Mass279.87
IUPAC Name1,2,2-trichloroethyl trifluoromethanesulfonate
SMILESO=S(=O)(OC(Cl)C(Cl)Cl)C(F)(F)F
InChIInChI=1S/C3H2Cl3F3O3S/c4-1(5)2(6)12-13(10,11)3(7,8)9/h1-2H
InChIKeyMLPZYSUEUMPXGI-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 1,2,2-trichloroethyl trifluoromethanesulfonate?
The IUPAC name of 1,2,2-trichloroethyl trifluoromethanesulfonate (CID 12599142) is 1,2,2-trichloroethyl trifluoromethanesulfonate.
What is the SMILES notation for 1,2,2-trichloroethyl trifluoromethanesulfonate?
The canonical SMILES for 1,2,2-trichloroethyl trifluoromethanesulfonate is O=S(=O)(OC(Cl)C(Cl)Cl)C(F)(F)F.
What is the InChIKey of 1,2,2-trichloroethyl trifluoromethanesulfonate?
The InChIKey is MLPZYSUEUMPXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Cl3F3O3S/c4-1(5)2(6)12-13(10,11)3(7,8)9/h1-2H.
What are the key properties of 1,2,2-trichloroethyl trifluoromethanesulfonate?
1,2,2-trichloroethyl trifluoromethanesulfonate has a molecular weight of 281.47 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trichloroethyl trifluoromethanesulfonate is sourced from PubChem (CID 12599142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).