2,3,6-trichloro-4-methylsulfonylpyridine

C6H4Cl3NO2S — CID 19890392

IUPAC2,3,6-trichloro-4-methylsulfonylpyridine
SMILESCS(=O)(=O)c1cc(Cl)nc(Cl)c1Cl
InChIInChI=1S/C6H4Cl3NO2S/c1-13(11,12)3-2-4(7)10-6(9)5(3)8/h2H,1H3
InChIKeyFRNRTVMPGYQEDT-UHFFFAOYSA-N
MW260.53 g/mol
LogP2.45
Rot. Bonds1

About 2,3,6-trichloro-4-methylsulfonylpyridine

2,3,6-trichloro-4-methylsulfonylpyridine (PubChem CID 19890392) has the molecular formula C6H4Cl3NO2S and a molecular weight of 260.53 g/mol. Its IUPAC name is 2,3,6-trichloro-4-methylsulfonylpyridine.

Molecular Properties

Compound Name2,3,6-trichloro-4-methylsulfonylpyridine
PubChem CID19890392
Molecular FormulaC6H4Cl3NO2S
Molecular Weight260.53 g/mol
Exact Mass258.90
IUPAC Name2,3,6-trichloro-4-methylsulfonylpyridine
SMILESCS(=O)(=O)c1cc(Cl)nc(Cl)c1Cl
InChIInChI=1S/C6H4Cl3NO2S/c1-13(11,12)3-2-4(7)10-6(9)5(3)8/h2H,1H3
InChIKeyFRNRTVMPGYQEDT-UHFFFAOYSA-N
XLogP2.45
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.53
LogP ≤ 52.45
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 2,3,6-trichloro-4-methylsulfonylpyridine?
The IUPAC name of 2,3,6-trichloro-4-methylsulfonylpyridine (CID 19890392) is 2,3,6-trichloro-4-methylsulfonylpyridine.
What is the SMILES notation for 2,3,6-trichloro-4-methylsulfonylpyridine?
The canonical SMILES for 2,3,6-trichloro-4-methylsulfonylpyridine is CS(=O)(=O)c1cc(Cl)nc(Cl)c1Cl.
What is the InChIKey of 2,3,6-trichloro-4-methylsulfonylpyridine?
The InChIKey is FRNRTVMPGYQEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl3NO2S/c1-13(11,12)3-2-4(7)10-6(9)5(3)8/h2H,1H3.
What are the key properties of 2,3,6-trichloro-4-methylsulfonylpyridine?
2,3,6-trichloro-4-methylsulfonylpyridine has a molecular weight of 260.53 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-4-methylsulfonylpyridine is sourced from PubChem (CID 19890392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).