methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate

C12H12F3N4O3S+ — CID 166830006

IUPACmethyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1ccc(-c2cncc(C(F)(F)F)n2)cn1
InChIInChI=1S/C12H12F3N4O3S/c1-22-23(20,21)5-4-19-3-2-9(6-17-19)10-7-16-8-11(18-10)12(13,14)15/h2-3,6-8H,4-5H2,1H3/q+1
InChIKeyHNASDEVRGFTWSF-UHFFFAOYSA-N
MW349.31 g/mol
LogP0.82
Rot. Bonds5

About methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate

methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 166830006) has the molecular formula C12H12F3N4O3S+ and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID166830006
Molecular FormulaC12H12F3N4O3S+
Molecular Weight349.31 g/mol
Exact Mass349.06
IUPAC Namemethyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1ccc(-c2cncc(C(F)(F)F)n2)cn1
InChIInChI=1S/C12H12F3N4O3S/c1-22-23(20,21)5-4-19-3-2-9(6-17-19)10-7-16-8-11(18-10)12(13,14)15/h2-3,6-8H,4-5H2,1H3/q+1
InChIKeyHNASDEVRGFTWSF-UHFFFAOYSA-N
XLogP0.82
TPSA85.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate (CID 166830006) is methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate is COS(=O)(=O)CC[n+]1ccc(-c2cncc(C(F)(F)F)n2)cn1.
What is the InChIKey of methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is HNASDEVRGFTWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N4O3S/c1-22-23(20,21)5-4-19-3-2-9(6-17-19)10-7-16-8-11(18-10)12(13,14)15/h2-3,6-8H,4-5H2,1H3/q+1.
What are the key properties of methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 349.31 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 166830006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).