(4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate

C13H7F3N2O3S — CID 86657540

IUPAC(4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)C(F)(F)F)c(-c2ccncc2)c1
InChIInChI=1S/C13H7F3N2O3S/c14-13(15,16)22(19,20)21-12-2-1-9(8-17)7-11(12)10-3-5-18-6-4-10/h1-7H
InChIKeyOUDDTQRFSVUUQP-UHFFFAOYSA-N
MW328.27 g/mol
LogP2.85
Rot. Bonds3

About (4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate

(4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate (PubChem CID 86657540) has the molecular formula C13H7F3N2O3S and a molecular weight of 328.27 g/mol. Its IUPAC name is (4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate
PubChem CID86657540
Molecular FormulaC13H7F3N2O3S
Molecular Weight328.27 g/mol
Exact Mass328.01
IUPAC Name(4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)C(F)(F)F)c(-c2ccncc2)c1
InChIInChI=1S/C13H7F3N2O3S/c14-13(15,16)22(19,20)21-12-2-1-9(8-17)7-11(12)10-3-5-18-6-4-10/h1-7H
InChIKeyOUDDTQRFSVUUQP-UHFFFAOYSA-N
XLogP2.85
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate (CID 86657540) is (4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate is N#Cc1ccc(OS(=O)(=O)C(F)(F)F)c(-c2ccncc2)c1.
What is the InChIKey of (4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate?
The InChIKey is OUDDTQRFSVUUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O3S/c14-13(15,16)22(19,20)21-12-2-1-9(8-17)7-11(12)10-3-5-18-6-4-10/h1-7H.
What are the key properties of (4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate?
(4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate has a molecular weight of 328.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 86657540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).