methyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate

C14H17FN3O3S+ — CID 166830087

IUPACmethyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate
SMILESCOS(=O)(=O)CCC[n+]1ccc(-c2ncc(F)cc2C)cn1
InChIInChI=1S/C14H17FN3O3S/c1-11-8-13(15)10-16-14(11)12-4-6-18(17-9-12)5-3-7-22(19,20)21-2/h4,6,8-10H,3,5,7H2,1-2H3/q+1
InChIKeyLCRXIHROUFGNCO-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.24
Rot. Bonds6

About methyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate

methyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 166830087) has the molecular formula C14H17FN3O3S+ and a molecular weight of 326.37 g/mol. Its IUPAC name is methyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate
PubChem CID166830087
Molecular FormulaC14H17FN3O3S+
Molecular Weight326.37 g/mol
Exact Mass326.10
IUPAC Namemethyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate
SMILESCOS(=O)(=O)CCC[n+]1ccc(-c2ncc(F)cc2C)cn1
InChIInChI=1S/C14H17FN3O3S/c1-11-8-13(15)10-16-14(11)12-4-6-18(17-9-12)5-3-7-22(19,20)21-2/h4,6,8-10H,3,5,7H2,1-2H3/q+1
InChIKeyLCRXIHROUFGNCO-UHFFFAOYSA-N
XLogP1.24
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of methyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate (CID 166830087) is methyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for methyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for methyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate is COS(=O)(=O)CCC[n+]1ccc(-c2ncc(F)cc2C)cn1.
What is the InChIKey of methyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is LCRXIHROUFGNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN3O3S/c1-11-8-13(15)10-16-14(11)12-4-6-18(17-9-12)5-3-7-22(19,20)21-2/h4,6,8-10H,3,5,7H2,1-2H3/q+1.
What are the key properties of methyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate?
methyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 326.37 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(5-fluoro-3-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 166830087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).