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

C15H12F8N3O4S+ — CID 145055480

IUPAC6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OCC(F)(F)C(F)(F)F)[n+](=O)[nH]1
InChIInChI=1S/C15H12F8N3O4S/c1-2-31(28,29)10-5-8(14(18,19)20)6-24-12(10)9-3-4-11(26(27)25-9)30-7-13(16,17)15(21,22)23/h3-6H,2,7H2,1H3,(H,25,27)/q+1
InChIKeyQKTQXCSVWJABGD-UHFFFAOYSA-N
MW482.33 g/mol
LogP3.38
Rot. Bonds6

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

6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide (PubChem CID 145055480) has the molecular formula C15H12F8N3O4S+ and a molecular weight of 482.33 g/mol. Its IUPAC name is 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide.

Molecular Properties

Compound Name6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide
PubChem CID145055480
Molecular FormulaC15H12F8N3O4S+
Molecular Weight482.33 g/mol
Exact Mass482.04
IUPAC Name6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OCC(F)(F)C(F)(F)F)[n+](=O)[nH]1
InChIInChI=1S/C15H12F8N3O4S/c1-2-31(28,29)10-5-8(14(18,19)20)6-24-12(10)9-3-4-11(26(27)25-9)30-7-13(16,17)15(21,22)23/h3-6H,2,7H2,1H3,(H,25,27)/q+1
InChIKeyQKTQXCSVWJABGD-UHFFFAOYSA-N
XLogP3.38
TPSA95.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 53.38
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-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide?
The IUPAC name of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide (CID 145055480) is 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide.
What is the SMILES notation for 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide?
The canonical SMILES for 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OCC(F)(F)C(F)(F)F)[n+](=O)[nH]1.
What is the InChIKey of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide?
The InChIKey is QKTQXCSVWJABGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F8N3O4S/c1-2-31(28,29)10-5-8(14(18,19)20)6-24-12(10)9-3-4-11(26(27)25-9)30-7-13(16,17)15(21,22)23/h3-6H,2,7H2,1H3,(H,25,27)/q+1.
What are the key properties of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide?
6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide has a molecular weight of 482.33 g/mol, XLogP of 3.38, 6 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-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide is sourced from PubChem (CID 145055480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).