(3-methanesulfonylphenyl)(phenyl)methanamine

• ChemBase ID: 284245
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: S(=O)(=O)(c1cc(C(c2ccccc2)N)ccc1)C
• Canonical SMILES: NC(c1cccc(c1)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C14H15NO2S/c1-18(16,17)13-9-5-8-12(10-13)14(15)11-6-3-2-4-7-11/h2-10,14H,15H2,1H3
• InChIKey: KTCYDOZUYHQARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09817373
• PubChem SID: 180669776
• PubChem CID: 24689082

CALCULATED PROPERTIES

• Acid pKa: 19.69434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90471596
• LogD (pH = 7.4): 0.7357899
• Log P: 1.723563
• Molar Refractivity: 72.8178 cm^3
• Polarizability: 29.26083 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 0.801

Product Information

• Purity: 95%