3-(3-methanesulfonylphenyl)pyridine hydrochloride

• ChemBase ID: 172597
• Molecular Formular: C12H12ClNO2S
• Molecular Mass: 269.74718
• Monoisotopic Mass: 269.02772731
• SMILES: c1(cccc(c1)c1cnccc1)S(=O)(=O)C.Cl
• Canonical SMILES: CS(=O)(=O)c1cccc(c1)c1cccnc1.Cl
• InChI: InChI=1S/C12H11NO2S.ClH/c1-16(14,15)12-6-2-4-10(8-12)11-5-3-7-13-9-11;/h2-9H,1H3;1H
• InChIKey: SULWTVZJDFBBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methanesulfonylphenyl)pyridine hydrochloride
• IUPAC Traditional name: 3-(3-methanesulfonylphenyl)pyridine hydrochloride
• Synonyms: 3-(3-Methanesulfonyl-phenyl)-pyridine Hydrochloride

Database IDs

• CAS Number: 160777-44-6
• PubChem SID: 164228507
• PubChem CID: 53406635

CALCULATED PROPERTIES

• Acid pKa: 19.691488
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1850737
• LogD (pH = 7.4): 1.2423134
• Log P: 1.2431073
• Molar Refractivity: 63.0409 cm^3
• Polarizability: 26.363062 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Dimethylformamide; Ethanol; Methanol
• Apperance: Tan Solid
• Melting Point: 180-185°C