[3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate

C13H8ClF3O3S — CID 11121253

IUPAC[3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(-c2ccc(Cl)cc2)c1)C(F)(F)F
InChIInChI=1S/C13H8ClF3O3S/c14-11-6-4-9(5-7-11)10-2-1-3-12(8-10)20-21(18,19)13(15,16)17/h1-8H
InChIKeyHZMOKUWQVLVBKA-UHFFFAOYSA-N
MW336.72 g/mol
LogP4.24
Rot. Bonds3

About [3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate

[3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate (PubChem CID 11121253) has the molecular formula C13H8ClF3O3S and a molecular weight of 336.72 g/mol. Its IUPAC name is [3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate
PubChem CID11121253
Molecular FormulaC13H8ClF3O3S
Molecular Weight336.72 g/mol
Exact Mass335.98
IUPAC Name[3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(-c2ccc(Cl)cc2)c1)C(F)(F)F
InChIInChI=1S/C13H8ClF3O3S/c14-11-6-4-9(5-7-11)10-2-1-3-12(8-10)20-21(18,19)13(15,16)17/h1-8H
InChIKeyHZMOKUWQVLVBKA-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.72
LogP ≤ 54.24
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 [3-(4-chlorophenyl)phenyl] 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 [3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate (CID 11121253) is [3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(-c2ccc(Cl)cc2)c1)C(F)(F)F.
What is the InChIKey of [3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is HZMOKUWQVLVBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3O3S/c14-11-6-4-9(5-7-11)10-2-1-3-12(8-10)20-21(18,19)13(15,16)17/h1-8H.
What are the key properties of [3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate?
[3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 336.72 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11121253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).