(2-cyano-4-pyridinyl) trifluoromethanesulfonate

C7H3F3N2O3S — CID 139986302

IUPAC(2-cyano-4-pyridinyl) trifluoromethanesulfonate
SMILESN#Cc1cc(OS(=O)(=O)C(F)(F)F)ccn1
InChIInChI=1S/C7H3F3N2O3S/c8-7(9,10)16(13,14)15-6-1-2-12-5(3-6)4-11/h1-3H
InChIKeyASUFPTTXYNBUNB-UHFFFAOYSA-N
MW252.17 g/mol
LogP1.18
Rot. Bonds2

About (2-cyano-4-pyridinyl) trifluoromethanesulfonate

(2-cyano-4-pyridinyl) trifluoromethanesulfonate (PubChem CID 139986302) has the molecular formula C7H3F3N2O3S and a molecular weight of 252.17 g/mol. Its IUPAC name is (2-cyano-4-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-cyano-4-pyridinyl) trifluoromethanesulfonate
PubChem CID139986302
Molecular FormulaC7H3F3N2O3S
Molecular Weight252.17 g/mol
Exact Mass251.98
IUPAC Name(2-cyano-4-pyridinyl) trifluoromethanesulfonate
SMILESN#Cc1cc(OS(=O)(=O)C(F)(F)F)ccn1
InChIInChI=1S/C7H3F3N2O3S/c8-7(9,10)16(13,14)15-6-1-2-12-5(3-6)4-11/h1-3H
InChIKeyASUFPTTXYNBUNB-UHFFFAOYSA-N
XLogP1.18
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 51.18
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 (2-cyano-4-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (2-cyano-4-pyridinyl) trifluoromethanesulfonate (CID 139986302) is (2-cyano-4-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-cyano-4-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (2-cyano-4-pyridinyl) trifluoromethanesulfonate is N#Cc1cc(OS(=O)(=O)C(F)(F)F)ccn1.
What is the InChIKey of (2-cyano-4-pyridinyl) trifluoromethanesulfonate?
The InChIKey is ASUFPTTXYNBUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2O3S/c8-7(9,10)16(13,14)15-6-1-2-12-5(3-6)4-11/h1-3H.
What are the key properties of (2-cyano-4-pyridinyl) trifluoromethanesulfonate?
(2-cyano-4-pyridinyl) trifluoromethanesulfonate has a molecular weight of 252.17 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 139986302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).