6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide

C15H13F7N3O4S+ — CID 145055477

IUPAC6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OCC(F)(F)C(F)F)[n+](=O)[nH]1
InChIInChI=1S/C15H13F7N3O4S/c1-2-30(27,28)10-5-8(15(20,21)22)6-23-12(10)9-3-4-11(25(26)24-9)29-7-14(18,19)13(16)17/h3-6,13H,2,7H2,1H3,(H,24,26)/q+1
InChIKeyQZKDUIPAIVNSKB-UHFFFAOYSA-N
MW464.34 g/mol
LogP3.08
Rot. Bonds7

About 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide

6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide (PubChem CID 145055477) has the molecular formula C15H13F7N3O4S+ and a molecular weight of 464.34 g/mol. Its IUPAC name is 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide.

Molecular Properties

Compound Name6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide
PubChem CID145055477
Molecular FormulaC15H13F7N3O4S+
Molecular Weight464.34 g/mol
Exact Mass464.05
IUPAC Name6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OCC(F)(F)C(F)F)[n+](=O)[nH]1
InChIInChI=1S/C15H13F7N3O4S/c1-2-30(27,28)10-5-8(15(20,21)22)6-23-12(10)9-3-4-11(25(26)24-9)29-7-14(18,19)13(16)17/h3-6,13H,2,7H2,1H3,(H,24,26)/q+1
InChIKeyQZKDUIPAIVNSKB-UHFFFAOYSA-N
XLogP3.08
TPSA95.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide?
The IUPAC name of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide (CID 145055477) is 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide.
What is the SMILES notation for 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide?
The canonical SMILES for 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OCC(F)(F)C(F)F)[n+](=O)[nH]1.
What is the InChIKey of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide?
The InChIKey is QZKDUIPAIVNSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F7N3O4S/c1-2-30(27,28)10-5-8(15(20,21)22)6-23-12(10)9-3-4-11(25(26)24-9)29-7-14(18,19)13(16)17/h3-6,13H,2,7H2,1H3,(H,24,26)/q+1.
What are the key properties of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide?
6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide has a molecular weight of 464.34 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-2-ium 2-oxide is sourced from PubChem (CID 145055477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).