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

C14H13F5N3O4S+ — CID 145055479

IUPAC6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide
SMILESCCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)(F)F)[n+](=O)[nH]1
InChIInChI=1S/C14H13F5N3O4S/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,(H,21,23)/q+1
InChIKeyCRSCBYXKLVQKRR-UHFFFAOYSA-N
MW414.33 g/mol
LogP2.36
Rot. Bonds6

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

6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide (PubChem CID 145055479) has the molecular formula C14H13F5N3O4S+ and a molecular weight of 414.33 g/mol. Its IUPAC name is 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide.

Molecular Properties

Compound Name6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide
PubChem CID145055479
Molecular FormulaC14H13F5N3O4S+
Molecular Weight414.33 g/mol
Exact Mass414.05
IUPAC Name6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide
SMILESCCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)(F)F)[n+](=O)[nH]1
InChIInChI=1S/C14H13F5N3O4S/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,(H,21,23)/q+1
InChIKeyCRSCBYXKLVQKRR-UHFFFAOYSA-N
XLogP2.36
TPSA95.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.36
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-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide?
The IUPAC name of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide (CID 145055479) is 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide.
What is the SMILES notation for 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide?
The canonical SMILES for 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide is CCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)(F)F)[n+](=O)[nH]1.
What is the InChIKey of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide?
The InChIKey is CRSCBYXKLVQKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5N3O4S/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,(H,21,23)/q+1.
What are the key properties of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide?
6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide has a molecular weight of 414.33 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-2-ium 2-oxide is sourced from PubChem (CID 145055479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).