(4-ethylphenyl)(3-methanesulfonylphenyl)methanamine

• ChemBase ID: 284240
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: S(=O)(=O)(c1cc(C(c2ccc(cc2)CC)N)ccc1)C
• Canonical SMILES: CCc1ccc(cc1)C(c1cccc(c1)S(=O)(=O)C)N
• InChI: InChI=1S/C16H19NO2S/c1-3-12-7-9-13(10-8-12)16(17)14-5-4-6-15(11-14)20(2,18)19/h4-11,16H,3,17H2,1-2H3
• InChIKey: NKOHNTVXLLKRLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12738279
• PubChem SID: 180669771
• PubChem CID: 43197632

CALCULATED PROPERTIES

• Acid pKa: 19.69434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03585227
• LogD (pH = 7.4): 1.6677499
• Log P: 2.6815531
• Molar Refractivity: 82.46 cm^3
• Polarizability: 32.86957 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.829

Product Information

• Purity: 95%