(3-methanesulfonylphenyl)(4-methylphenyl)methanamine

• ChemBase ID: 284243
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: S(=O)(=O)(c1cc(C(c2ccc(cc2)C)N)ccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(c1cccc(c1)S(=O)(=O)C)N
• InChI: InChI=1S/C15H17NO2S/c1-11-6-8-12(9-7-11)15(16)13-4-3-5-14(10-13)19(2,17)18/h3-10,15H,16H2,1-2H3
• InChIKey: PGUYKZBFMCLPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09803056
• PubChem SID: 180669774
• PubChem CID: 24689071

CALCULATED PROPERTIES

• Acid pKa: 19.69434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41136342
• LogD (pH = 7.4): 1.2191501
• Log P: 2.2369843
• Molar Refractivity: 77.859 cm^3
• Polarizability: 31.026272 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.3

Product Information

• Purity: 95%