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

• ChemBase ID: 267482
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: S(=O)(=O)(c1c2c(NCCC2)ccc1)C
• Canonical SMILES: CS(=O)(=O)c1cccc2c1CCCN2
• InChI: InChI=1S/C10H13NO2S/c1-14(12,13)10-6-2-5-9-8(10)4-3-7-11-9/h2,5-6,11H,3-4,7H2,1H3
• InChIKey: VGZQOVHPVJSTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 5-methanesulfonyl-1,2,3,4-tetrahydroquinoline
• Synonyms: 5-methanesulfonyl-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD16547580
• PubChem SID: 164323392
• PubChem CID: 12905212

CALCULATED PROPERTIES

• Acid pKa: 19.700272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7603132
• LogD (pH = 7.4): 0.77065617
• Log P: 0.7707897
• Molar Refractivity: 58.166 cm^3
• Polarizability: 22.171991 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%