pyridazine;trifluoromethanesulfonic acid

C5H5F3N2O3S — CID 171926559

IUPACpyridazine;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.c1ccnnc1
InChIInChI=1S/C4H4N2.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-4H;(H,5,6,7)
InChIKeyTZDNDIWAGHJRFK-UHFFFAOYSA-N
MW230.17 g/mol
LogP0.87
Rot. Bonds

About pyridazine;trifluoromethanesulfonic acid

pyridazine;trifluoromethanesulfonic acid (PubChem CID 171926559) has the molecular formula C5H5F3N2O3S and a molecular weight of 230.17 g/mol. Its IUPAC name is pyridazine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namepyridazine;trifluoromethanesulfonic acid
PubChem CID171926559
Molecular FormulaC5H5F3N2O3S
Molecular Weight230.17 g/mol
Exact Mass230.00
IUPAC Namepyridazine;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.c1ccnnc1
InChIInChI=1S/C4H4N2.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-4H;(H,5,6,7)
InChIKeyTZDNDIWAGHJRFK-UHFFFAOYSA-N
XLogP0.87
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridazine;trifluoromethanesulfonic acid?
The IUPAC name of pyridazine;trifluoromethanesulfonic acid (CID 171926559) is pyridazine;trifluoromethanesulfonic acid.
What is the SMILES notation for pyridazine;trifluoromethanesulfonic acid?
The canonical SMILES for pyridazine;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.c1ccnnc1.
What is the InChIKey of pyridazine;trifluoromethanesulfonic acid?
The InChIKey is TZDNDIWAGHJRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-4H;(H,5,6,7).
What are the key properties of pyridazine;trifluoromethanesulfonic acid?
pyridazine;trifluoromethanesulfonic acid has a molecular weight of 230.17 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridazine;trifluoromethanesulfonic acid is sourced from PubChem (CID 171926559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).