[3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate

C14H8F3NO3S — CID 11232669

IUPAC[3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate
SMILESN#Cc1ccccc1-c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)22(19,20)21-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-18/h1-8H
InChIKeyBJGLVVHRQKYHQY-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.45
Rot. Bonds3

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

[3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate (PubChem CID 11232669) has the molecular formula C14H8F3NO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is [3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate
PubChem CID11232669
Molecular FormulaC14H8F3NO3S
Molecular Weight327.28 g/mol
Exact Mass327.02
IUPAC Name[3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate
SMILESN#Cc1ccccc1-c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)22(19,20)21-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-18/h1-8H
InChIKeyBJGLVVHRQKYHQY-UHFFFAOYSA-N
XLogP3.45
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate (CID 11232669) is [3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate is N#Cc1ccccc1-c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is BJGLVVHRQKYHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3S/c15-14(16,17)22(19,20)21-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-18/h1-8H.
What are the key properties of [3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate?
[3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 327.28 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyanophenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11232669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).