1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium

C14H7F4NO2S — CID 608932

IUPAC1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium
SMILES[O-][n+]1ccccc1SCc1cc2c(F)c(F)c(F)c(F)c2o1
InChIInChI=1S/C14H7F4NO2S/c15-10-8-5-7(6-22-9-3-1-2-4-19(9)20)21-14(8)13(18)12(17)11(10)16/h1-5H,6H2
InChIKeyRSNVDBGQYHIIGA-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.91
Rot. Bonds3

About 1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium

1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium (PubChem CID 608932) has the molecular formula C14H7F4NO2S and a molecular weight of 329.27 g/mol. Its IUPAC name is 1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium.

Molecular Properties

Compound Name1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium
PubChem CID608932
Molecular FormulaC14H7F4NO2S
Molecular Weight329.27 g/mol
Exact Mass329.01
IUPAC Name1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium
SMILES[O-][n+]1ccccc1SCc1cc2c(F)c(F)c(F)c(F)c2o1
InChIInChI=1S/C14H7F4NO2S/c15-10-8-5-7(6-22-9-3-1-2-4-19(9)20)21-14(8)13(18)12(17)11(10)16/h1-5H,6H2
InChIKeyRSNVDBGQYHIIGA-UHFFFAOYSA-N
XLogP3.91
TPSA40.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium?
The IUPAC name of 1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium (CID 608932) is 1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium.
What is the SMILES notation for 1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium?
The canonical SMILES for 1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium is [O-][n+]1ccccc1SCc1cc2c(F)c(F)c(F)c(F)c2o1.
What is the InChIKey of 1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium?
The InChIKey is RSNVDBGQYHIIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F4NO2S/c15-10-8-5-7(6-22-9-3-1-2-4-19(9)20)21-14(8)13(18)12(17)11(10)16/h1-5H,6H2.
What are the key properties of 1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium?
1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium has a molecular weight of 329.27 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methylsulfanyl]pyridin-1-ium is sourced from PubChem (CID 608932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).