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

• ChemBase ID: 267467
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: S(=O)(=O)(c1cc2NCCCc2cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)NCCC2
• InChI: InChI=1S/C10H13NO2S/c1-14(12,13)9-5-4-8-3-2-6-11-10(8)7-9/h4-5,7,11H,2-3,6H2,1H3
• InChIKey: JIRLKZNBXVTGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methanesulfonyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 7-methanesulfonyl-1,2,3,4-tetrahydroquinoline
• Synonyms: 7-methanesulfonyl-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD16547575
• PubChem SID: 164323377
• PubChem CID: 47003031

CALCULATED PROPERTIES

• Acid pKa: 19.710022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7630992
• LogD (pH = 7.4): 0.770692
• Log P: 0.7707897
• Molar Refractivity: 58.166 cm^3
• Polarizability: 22.17067 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.3

Product Information

• Purity: 95%