5-bromo-2-(2-methylpropane-2-sulfonyl)pyridine

• ChemBase ID: 286181
• Molecular Formular: C9H12BrNO2S
• Molecular Mass: 278.16608
• Monoisotopic Mass: 276.97721163
• SMILES: S(=O)(=O)(c1ncc(cc1)Br)C(C)(C)C
• Canonical SMILES: Brc1ccc(nc1)S(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C9H12BrNO2S/c1-9(2,3)14(12,13)8-5-4-7(10)6-11-8/h4-6H,1-3H3
• InChIKey: HQNOLAFNFWKITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2-methylpropane-2-sulfonyl)pyridine
• IUPAC Traditional name: 5-bromo-2-(2-methylpropane-2-sulfonyl)pyridine
• Synonyms: 5-bromo-2-(2-methylpropane-2-sulfonyl)pyridine

Database IDs

• MDL Number: MFCD22196691
• PubChem SID: 180671712
• PubChem CID: 73994826

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4696193
• LogD (pH = 7.4): 2.4696193
• Log P: 2.4696193
• Molar Refractivity: 59.3976 cm^3
• Polarizability: 23.836096 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.572

Product Information

• Purity: 95%