(3-methanesulfonylphenyl)(4-methoxyphenyl)methanamine

• ChemBase ID: 284421
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: S(=O)(=O)(c1cc(C(c2ccc(cc2)OC)N)ccc1)C
• Canonical SMILES: COc1ccc(cc1)C(c1cccc(c1)S(=O)(=O)C)N
• InChI: InChI=1S/C15H17NO3S/c1-19-13-8-6-11(7-9-13)15(16)12-4-3-5-14(10-12)20(2,17)18/h3-10,15H,16H2,1-2H3
• InChIKey: BESRJIYSMCRWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methanesulfonylphenyl)(4-methoxyphenyl)methanamine
• IUPAC Traditional name: (3-methanesulfonylphenyl)(4-methoxyphenyl)methanamine
• Synonyms: (3-methanesulfonylphenyl)(4-methoxyphenyl)methanamine

Database IDs

• MDL Number: MFCD09803824
• PubChem SID: 180669952
• PubChem CID: 24689051

CALCULATED PROPERTIES

• Acid pKa: 19.69434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0570134
• LogD (pH = 7.4): 0.58597827
• Log P: 1.5658917
• Molar Refractivity: 79.281 cm^3
• Polarizability: 31.773178 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 0.72

Product Information

• Purity: 95%