6-methanesulfonylquinoline

• ChemBase ID: 269492
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: S(=O)(=O)(c1cc2c(nccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C10H9NO2S/c1-14(12,13)9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3
• InChIKey: AUXTUJFKCPIINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonylquinoline
• IUPAC Traditional name: 6-methylsulfonylquinoline
• Synonyms: 6-methanesulfonylquinoline

Database IDs

• MDL Number: MFCD00092572
• PubChem SID: 164325402
• PubChem CID: 459628

CALCULATED PROPERTIES

• Acid pKa: 19.702784
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9638629
• LogD (pH = 7.4): 0.9711157
• Log P: 0.971209
• Molar Refractivity: 53.9829 cm^3
• Polarizability: 22.921436 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.849

Product Information

• Purity: 95%