(4-chlorophenyl)(3-methanesulfonylphenyl)methanamine

• ChemBase ID: 284244
• Molecular Formular: C14H14ClNO2S
• Molecular Mass: 295.78446
• Monoisotopic Mass: 295.04337737
• SMILES: S(=O)(=O)(c1cc(C(c2ccc(cc2)Cl)N)ccc1)C
• Canonical SMILES: Clc1ccc(cc1)C(c1cccc(c1)S(=O)(=O)C)N
• InChI: InChI=1S/C14H14ClNO2S/c1-19(17,18)13-4-2-3-11(9-13)14(16)10-5-7-12(15)8-6-10/h2-9,14H,16H2,1H3
• InChIKey: DXMXEBUKHYVVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09815124
• PubChem SID: 180669775
• PubChem CID: 24689196

CALCULATED PROPERTIES

• Acid pKa: 19.69434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2654953
• LogD (pH = 7.4): 1.3899394
• Log P: 2.3276076
• Molar Refractivity: 77.6226 cm^3
• Polarizability: 31.120525 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.514

Product Information

• Purity: 95%