3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium

C14H12F5N3O4S — CID 129177644

IUPAC3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium
SMILESCCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)(F)F)[n+]([O-])n1
InChIInChI=1S/C14H12F5N3O4S/c1-2-27(24,25)10-4-3-7-20-12(10)9-5-6-11(22(23)21-9)26-8-13(15,16)14(17,18)19/h3-7H,2,8H2,1H3
InChIKeyLGEGRNZOEFFPIN-UHFFFAOYSA-N
MW413.32 g/mol
LogP2.15
Rot. Bonds6

About 3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium

3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium (PubChem CID 129177644) has the molecular formula C14H12F5N3O4S and a molecular weight of 413.32 g/mol. Its IUPAC name is 3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium.

Molecular Properties

Compound Name3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium
PubChem CID129177644
Molecular FormulaC14H12F5N3O4S
Molecular Weight413.32 g/mol
Exact Mass413.05
IUPAC Name3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium
SMILESCCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)(F)F)[n+]([O-])n1
InChIInChI=1S/C14H12F5N3O4S/c1-2-27(24,25)10-4-3-7-20-12(10)9-5-6-11(22(23)21-9)26-8-13(15,16)14(17,18)19/h3-7H,2,8H2,1H3
InChIKeyLGEGRNZOEFFPIN-UHFFFAOYSA-N
XLogP2.15
TPSA96.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
CID 134166732
3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine
CID 129177650
3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide
CID 158344234
3-(3-ethylsulfonyl-2-pyridinyl)-6-phenylpyridazine
CID 138603848
N-(2,2-difluoropropyl)-6-(3-ethylsulfonyl-2-pyridinyl)pyridin-3-amine
CID 159537854
5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
CID 155102053
3-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-6-(2,2,3,3,3-pentafluoropropoxy)pyridazine
CID 142364361
2-chloro-6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyridine
CID 137395456
2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine
CID 122467220
6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one
CID 121264763
3-ethylsulfonyl-2-[1-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]pyridine
CID 126736116
[1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]cyclopropyl]methanamine
CID 168854011

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium?
The IUPAC name of 3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium (CID 129177644) is 3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium.
What is the SMILES notation for 3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium?
The canonical SMILES for 3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium is CCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)(F)F)[n+]([O-])n1.
What is the InChIKey of 3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium?
The InChIKey is LGEGRNZOEFFPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N3O4S/c1-2-27(24,25)10-4-3-7-20-12(10)9-5-6-11(22(23)21-9)26-8-13(15,16)14(17,18)19/h3-7H,2,8H2,1H3.
What are the key properties of 3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium?
3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium has a molecular weight of 413.32 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonyl-2-pyridinyl)-1-oxido-6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-1-ium is sourced from PubChem (CID 129177644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).