3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide

C14H17F2N3O5S+2 — CID 158538314

IUPAC3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide
SMILESCCS(=O)(=O)c1ccc[n+](O)c1-c1ccc(OCC(C)(F)F)[n+](=O)[nH]1
InChIInChI=1S/C14H17F2N3O5S/c1-3-25(22,23)11-5-4-8-18(20)13(11)10-6-7-12(19(21)17-10)24-9-14(2,15)16/h4-8,20H,3,9H2,1-2H3,(H,17,21)/q+2
InChIKeyHOFCMVYNQJWWFR-UHFFFAOYSA-N
MW377.37 g/mol
LogP0.95
Rot. Bonds6

About 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide

3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide (PubChem CID 158538314) has the molecular formula C14H17F2N3O5S+2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide.

Molecular Properties

Compound Name3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide
PubChem CID158538314
Molecular FormulaC14H17F2N3O5S+2
Molecular Weight377.37 g/mol
Exact Mass377.08
IUPAC Name3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide
SMILESCCS(=O)(=O)c1ccc[n+](O)c1-c1ccc(OCC(C)(F)F)[n+](=O)[nH]1
InChIInChI=1S/C14H17F2N3O5S/c1-3-25(22,23)11-5-4-8-18(20)13(11)10-6-7-12(19(21)17-10)24-9-14(2,15)16/h4-8,20H,3,9H2,1-2H3,(H,17,21)/q+2
InChIKeyHOFCMVYNQJWWFR-UHFFFAOYSA-N
XLogP0.95
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide?
The IUPAC name of 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide (CID 158538314) is 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide.
What is the SMILES notation for 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide?
The canonical SMILES for 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide is CCS(=O)(=O)c1ccc[n+](O)c1-c1ccc(OCC(C)(F)F)[n+](=O)[nH]1.
What is the InChIKey of 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide?
The InChIKey is HOFCMVYNQJWWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O5S/c1-3-25(22,23)11-5-4-8-18(20)13(11)10-6-7-12(19(21)17-10)24-9-14(2,15)16/h4-8,20H,3,9H2,1-2H3,(H,17,21)/q+2.
What are the key properties of 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide?
3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide has a molecular weight of 377.37 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-1-hydroxypyridin-1-ium-2-yl)-1H-pyridazin-2-ium 2-oxide is sourced from PubChem (CID 158538314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).