[2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate

C9H6ClF5O3S — CID 87259950

IUPAC[2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H6ClF5O3S/c10-7-3-1-2-6(4-7)8(11,12)5-18-19(16,17)9(13,14)15/h1-4H,5H2
InChIKeyYITYTULHXROTLU-UHFFFAOYSA-N
MW324.65 g/mol
LogP3.30
Rot. Bonds4

About [2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate

[2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate (PubChem CID 87259950) has the molecular formula C9H6ClF5O3S and a molecular weight of 324.65 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate
PubChem CID87259950
Molecular FormulaC9H6ClF5O3S
Molecular Weight324.65 g/mol
Exact Mass323.96
IUPAC Name[2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H6ClF5O3S/c10-7-3-1-2-6(4-7)8(11,12)5-18-19(16,17)9(13,14)15/h1-4H,5H2
InChIKeyYITYTULHXROTLU-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.65
LogP ≤ 53.30
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'}

Analyze [2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate?
The IUPAC name of [2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate (CID 87259950) is [2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)c1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of [2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate?
The InChIKey is YITYTULHXROTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF5O3S/c10-7-3-1-2-6(4-7)8(11,12)5-18-19(16,17)9(13,14)15/h1-4H,5H2.
What are the key properties of [2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate?
[2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate has a molecular weight of 324.65 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate is sourced from PubChem (CID 87259950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).