3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine

C8H9ClFNO2S — CID 130139045

IUPAC3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine
SMILESCS(=O)(=O)CCc1ccnc(F)c1Cl
InChIInChI=1S/C8H9ClFNO2S/c1-14(12,13)5-3-6-2-4-11-8(10)7(6)9/h2,4H,3,5H2,1H3
InChIKeyKPERXKZBUARAEM-UHFFFAOYSA-N
MW237.68 g/mol
LogP1.46
Rot. Bonds3

About 3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine

3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine (PubChem CID 130139045) has the molecular formula C8H9ClFNO2S and a molecular weight of 237.68 g/mol. Its IUPAC name is 3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine
PubChem CID130139045
Molecular FormulaC8H9ClFNO2S
Molecular Weight237.68 g/mol
Exact Mass237.00
IUPAC Name3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine
SMILESCS(=O)(=O)CCc1ccnc(F)c1Cl
InChIInChI=1S/C8H9ClFNO2S/c1-14(12,13)5-3-6-2-4-11-8(10)7(6)9/h2,4H,3,5H2,1H3
InChIKeyKPERXKZBUARAEM-UHFFFAOYSA-N
XLogP1.46
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.68
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine?
The IUPAC name of 3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine (CID 130139045) is 3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine.
What is the SMILES notation for 3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine?
The canonical SMILES for 3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine is CS(=O)(=O)CCc1ccnc(F)c1Cl.
What is the InChIKey of 3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine?
The InChIKey is KPERXKZBUARAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFNO2S/c1-14(12,13)5-3-6-2-4-11-8(10)7(6)9/h2,4H,3,5H2,1H3.
What are the key properties of 3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine?
3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine has a molecular weight of 237.68 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-4-(2-methylsulfonylethyl)pyridine is sourced from PubChem (CID 130139045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).