2-(tribromomethylsulfonyl)pyridine

C12H8Br6N2O4S2 — CID 159318212

IUPAC2-(tribromomethylsulfonyl)pyridine
SMILESO=S(=O)(c1ccccn1)C(Br)(Br)Br.O=S(=O)(c1ccccn1)C(Br)(Br)Br
InChIInChI=1S/2C6H4Br3NO2S/c2*7-6(8,9)13(11,12)5-3-1-2-4-10-5/h2*1-4H
InChIKeyLDKPTYDODSLFTH-UHFFFAOYSA-N
MW787.76 g/mol
LogP5.30
Rot. Bonds2

About 2-(tribromomethylsulfonyl)pyridine

2-(tribromomethylsulfonyl)pyridine (PubChem CID 159318212) has the molecular formula C12H8Br6N2O4S2 and a molecular weight of 787.76 g/mol. Its IUPAC name is 2-(tribromomethylsulfonyl)pyridine.

Molecular Properties

Compound Name2-(tribromomethylsulfonyl)pyridine
PubChem CID159318212
Molecular FormulaC12H8Br6N2O4S2
Molecular Weight787.76 g/mol
Exact Mass781.50
IUPAC Name2-(tribromomethylsulfonyl)pyridine
SMILESO=S(=O)(c1ccccn1)C(Br)(Br)Br.O=S(=O)(c1ccccn1)C(Br)(Br)Br
InChIInChI=1S/2C6H4Br3NO2S/c2*7-6(8,9)13(11,12)5-3-1-2-4-10-5/h2*1-4H
InChIKeyLDKPTYDODSLFTH-UHFFFAOYSA-N
XLogP5.30
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.76
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(tribromomethylsulfonyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-sulfonylcyclohexa-1,3-diene;2-(tribromomethylsulfonyl)pyridine
CID 87709397
3,3-difluoro-N-methyl-3-pyridin-2-ylsulfonylpropan-1-amine
CID 169034286
2-(1,1-difluoro-3-iodopropyl)sulfonylpyridine
CID 169034295
barium(2+);bis(pyridine-2-sulfonate)
CID 154925532
CID 175476137
CID 175476137
2-(pyridin-2-ylsulfonylmethylsulfonyl)pyridine
CID 139827432
2-methylpropane;pyridine-2-sulfonic acid
CID 174713168
2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid
CID 116853081
bis(pyridin-2-ylsulfonyl)methanone
CID 129080912
N-(2,2-difluoro-2-pyridin-2-ylsulfonylethyl)acetamide
CID 169034296
cyclobutane;pyridine-2-sulfonamide
CID 175429056
2-(chloromethylsulfonyl)pyridine
CID 54090294

Frequently Asked Questions

What is the IUPAC name of 2-(tribromomethylsulfonyl)pyridine?
The IUPAC name of 2-(tribromomethylsulfonyl)pyridine (CID 159318212) is 2-(tribromomethylsulfonyl)pyridine.
What is the SMILES notation for 2-(tribromomethylsulfonyl)pyridine?
The canonical SMILES for 2-(tribromomethylsulfonyl)pyridine is O=S(=O)(c1ccccn1)C(Br)(Br)Br.O=S(=O)(c1ccccn1)C(Br)(Br)Br.
What is the InChIKey of 2-(tribromomethylsulfonyl)pyridine?
The InChIKey is LDKPTYDODSLFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H4Br3NO2S/c2*7-6(8,9)13(11,12)5-3-1-2-4-10-5/h2*1-4H.
What are the key properties of 2-(tribromomethylsulfonyl)pyridine?
2-(tribromomethylsulfonyl)pyridine has a molecular weight of 787.76 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tribromomethylsulfonyl)pyridine is sourced from PubChem (CID 159318212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).