2-tribromomethanesulfonylpyridine

• ChemBase ID: 180004
• Molecular Formular: C6H4Br3NO2S
• Molecular Mass: 393.87846
• Monoisotopic Mass: 390.75128537
• SMILES: c1(ccccn1)S(=O)(=O)C(Br)(Br)Br
• Canonical SMILES: O=S(=O)(C(Br)(Br)Br)c1ccccn1
• InChI: InChI=1S/C6H4Br3NO2S/c7-6(8,9)13(11,12)5-3-1-2-4-10-5/h1-4H
• InChIKey: FRCQMXHPNJVPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tribromomethanesulfonylpyridine
• IUPAC Traditional name: 2-tribromomethanesulfonylpyridine
• Synonyms: 2-((Tribromomethyl)sulfonyl)pyridine

Database IDs

• CAS Number: 59626-33-4
• MDL Number: MFCD02093493
• PubChem SID: 164235914
• PubChem CID: 11315382

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3699284
• LogD (pH = 7.4): 3.3699284
• Log P: 3.3699284
• Molar Refractivity: 60.9781 cm^3
• Polarizability: 24.590248 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white crystal

Product Information

• Purity: 95+%; 99%