6-methanesulfonyl-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 257070
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: S(=O)(=O)(c1cc2c(NCCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)CCCN2
• InChI: InChI=1S/C10H13NO2S/c1-14(12,13)9-4-5-10-8(7-9)3-2-6-11-10/h4-5,7,11H,2-3,6H2,1H3
• InChIKey: FBCGZNQGQDPYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-methanesulfonyl-1,2,3,4-tetrahydroquinoline
• Synonyms: 6-(methylsulfonyl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD09929119
• PubChem SID: 164312980
• PubChem CID: 24690906

CALCULATED PROPERTIES

• Acid pKa: 19.759167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7695395
• LogD (pH = 7.4): 0.7707739
• Log P: 0.7707897
• Molar Refractivity: 58.166 cm^3
• Polarizability: 22.169891 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.3

Product Information

• Purity: 95%