(2-cyanophenyl) trifluoromethanesulfonate

C8H4F3NO3S — CID 11196048

IUPAC(2-cyanophenyl) trifluoromethanesulfonate
SMILESN#Cc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H4F3NO3S/c9-8(10,11)16(13,14)15-7-4-2-1-3-6(7)5-12/h1-4H
InChIKeyBLCNYQRVZUFCJU-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.79
Rot. Bonds2

About (2-cyanophenyl) trifluoromethanesulfonate

(2-cyanophenyl) trifluoromethanesulfonate (PubChem CID 11196048) has the molecular formula C8H4F3NO3S and a molecular weight of 251.19 g/mol. Its IUPAC name is (2-cyanophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-cyanophenyl) trifluoromethanesulfonate
PubChem CID11196048
Molecular FormulaC8H4F3NO3S
Molecular Weight251.19 g/mol
Exact Mass250.99
IUPAC Name(2-cyanophenyl) trifluoromethanesulfonate
SMILESN#Cc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H4F3NO3S/c9-8(10,11)16(13,14)15-7-4-2-1-3-6(7)5-12/h1-4H
InChIKeyBLCNYQRVZUFCJU-UHFFFAOYSA-N
XLogP1.79
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.79
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'}

Analyze (2-cyanophenyl) 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-cyanophenyl) trifluoromethanesulfonate?
The IUPAC name of (2-cyanophenyl) trifluoromethanesulfonate (CID 11196048) is (2-cyanophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-cyanophenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-cyanophenyl) trifluoromethanesulfonate is N#Cc1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-cyanophenyl) trifluoromethanesulfonate?
The InChIKey is BLCNYQRVZUFCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO3S/c9-8(10,11)16(13,14)15-7-4-2-1-3-6(7)5-12/h1-4H.
What are the key properties of (2-cyanophenyl) trifluoromethanesulfonate?
(2-cyanophenyl) trifluoromethanesulfonate has a molecular weight of 251.19 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11196048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).