[2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate

C13H8ClF3O3S — CID 18319194

IUPAC[2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H8ClF3O3S/c14-10-5-3-4-9(8-10)11-6-1-2-7-12(11)20-21(18,19)13(15,16)17/h1-8H
InChIKeyVPULBBSWKQUEET-UHFFFAOYSA-N
MW336.72 g/mol
LogP4.24
Rot. Bonds3

About [2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate

[2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate (PubChem CID 18319194) has the molecular formula C13H8ClF3O3S and a molecular weight of 336.72 g/mol. Its IUPAC name is [2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate
PubChem CID18319194
Molecular FormulaC13H8ClF3O3S
Molecular Weight336.72 g/mol
Exact Mass335.98
IUPAC Name[2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H8ClF3O3S/c14-10-5-3-4-9(8-10)11-6-1-2-7-12(11)20-21(18,19)13(15,16)17/h1-8H
InChIKeyVPULBBSWKQUEET-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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate (CID 18319194) is [2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1-c1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of [2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is VPULBBSWKQUEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3O3S/c14-10-5-3-4-9(8-10)11-6-1-2-7-12(11)20-21(18,19)13(15,16)17/h1-8H.
What are the key properties of [2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate?
[2-(3-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 [2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 18319194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).