2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate

C11H10FN3O3S — CID 154673522

IUPAC2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate
SMILESO=S(=O)([O-])CC[n+]1ccc(-c2ccncn2)c(F)c1
InChIInChI=1S/C11H10FN3O3S/c12-10-7-15(5-6-19(16,17)18)4-2-9(10)11-1-3-13-8-14-11/h1-4,7-8H,5-6H2
InChIKeyJBSHYNKDXXCYFC-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.12
Rot. Bonds4

About 2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate

2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate (PubChem CID 154673522) has the molecular formula C11H10FN3O3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate.

Molecular Properties

Compound Name2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate
PubChem CID154673522
Molecular FormulaC11H10FN3O3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate
SMILESO=S(=O)([O-])CC[n+]1ccc(-c2ccncn2)c(F)c1
InChIInChI=1S/C11H10FN3O3S/c12-10-7-15(5-6-19(16,17)18)4-2-9(10)11-1-3-13-8-14-11/h1-4,7-8H,5-6H2
InChIKeyJBSHYNKDXXCYFC-UHFFFAOYSA-N
XLogP0.12
TPSA86.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate?
The IUPAC name of 2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate (CID 154673522) is 2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate.
What is the SMILES notation for 2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate?
The canonical SMILES for 2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate is O=S(=O)([O-])CC[n+]1ccc(-c2ccncn2)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate?
The InChIKey is JBSHYNKDXXCYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3S/c12-10-7-15(5-6-19(16,17)18)4-2-9(10)11-1-3-13-8-14-11/h1-4,7-8H,5-6H2.
What are the key properties of 2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate?
2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate has a molecular weight of 283.28 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-pyrimidin-4-ylpyridin-1-ium-1-yl)ethanesulfonate is sourced from PubChem (CID 154673522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).