[3-(4-methanesulfonylphenoxy)propyl](methyl)amine

• ChemBase ID: 264438
• Molecular Formular: C11H17NO3S
• Molecular Mass: 243.32258
• Monoisotopic Mass: 243.09291441
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCCNC)C
• Canonical SMILES: CNCCCOc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C11H17NO3S/c1-12-8-3-9-15-10-4-6-11(7-5-10)16(2,13)14/h4-7,12H,3,8-9H2,1-2H3
• InChIKey: XEIRCWCBCUQXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methanesulfonylphenoxy)propyl](methyl)amine
• IUPAC Traditional name: [3-(4-methanesulfonylphenoxy)propyl](methyl)amine
• Synonyms: [3-(4-methanesulfonylphenoxy)propyl](methyl)amine

Database IDs

• MDL Number: MFCD12066220
• PubChem SID: 164320348
• PubChem CID: 43807214

CALCULATED PROPERTIES

• Acid pKa: 19.72569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.861628
• LogD (pH = 7.4): -2.0803938
• Log P: 0.35143942
• Molar Refractivity: 64.1146 cm^3
• Polarizability: 25.880028 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%