(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate

C9H10ClF3N2O4S — CID 118223516

IUPAC(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate
SMILESCC(C)(C)n1ncc(OS(=O)(=O)C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C9H10ClF3N2O4S/c1-8(2,3)15-7(16)6(10)5(4-14-15)19-20(17,18)9(11,12)13/h4H,1-3H3
InChIKeyAPCQRHBUUKUYDD-UHFFFAOYSA-N
MW334.70 g/mol
LogP1.88
Rot. Bonds2

About (1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate

(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate (PubChem CID 118223516) has the molecular formula C9H10ClF3N2O4S and a molecular weight of 334.70 g/mol. Its IUPAC name is (1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate
PubChem CID118223516
Molecular FormulaC9H10ClF3N2O4S
Molecular Weight334.70 g/mol
Exact Mass334.00
IUPAC Name(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate
SMILESCC(C)(C)n1ncc(OS(=O)(=O)C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C9H10ClF3N2O4S/c1-8(2,3)15-7(16)6(10)5(4-14-15)19-20(17,18)9(11,12)13/h4H,1-3H3
InChIKeyAPCQRHBUUKUYDD-UHFFFAOYSA-N
XLogP1.88
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.70
LogP ≤ 51.88
H-Bond Donors ≤ 50
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 (1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate (CID 118223516) is (1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate is CC(C)(C)n1ncc(OS(=O)(=O)C(F)(F)F)c(Cl)c1=O.
What is the InChIKey of (1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate?
The InChIKey is APCQRHBUUKUYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O4S/c1-8(2,3)15-7(16)6(10)5(4-14-15)19-20(17,18)9(11,12)13/h4H,1-3H3.
What are the key properties of (1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate?
(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate has a molecular weight of 334.70 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118223516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).