2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid

C9H5F3N2O5S — CID 170161103

IUPAC2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid
SMILESO=C(O)c1cc2cccn2nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H5F3N2O5S/c10-9(11,12)20(17,18)19-7-6(8(15)16)4-5-2-1-3-14(5)13-7/h1-4H,(H,15,16)
InChIKeyINMVVIPGCWVPRF-UHFFFAOYSA-N
MW310.21 g/mol
LogP1.26
Rot. Bonds3

About 2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid

2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid (PubChem CID 170161103) has the molecular formula C9H5F3N2O5S and a molecular weight of 310.21 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid
PubChem CID170161103
Molecular FormulaC9H5F3N2O5S
Molecular Weight310.21 g/mol
Exact Mass309.99
IUPAC Name2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid
SMILESO=C(O)c1cc2cccn2nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H5F3N2O5S/c10-9(11,12)20(17,18)19-7-6(8(15)16)4-5-2-1-3-14(5)13-7/h1-4H,(H,15,16)
InChIKeyINMVVIPGCWVPRF-UHFFFAOYSA-N
XLogP1.26
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The IUPAC name of 2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid (CID 170161103) is 2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The canonical SMILES for 2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid is O=C(O)c1cc2cccn2nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The InChIKey is INMVVIPGCWVPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O5S/c10-9(11,12)20(17,18)19-7-6(8(15)16)4-5-2-1-3-14(5)13-7/h1-4H,(H,15,16).
What are the key properties of 2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid has a molecular weight of 310.21 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyloxy)pyrrolo[1,2-b]pyridazine-3-carboxylic acid is sourced from PubChem (CID 170161103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).