(4-fluorophenyl)(3-methanesulfonylphenyl)methanamine

• ChemBase ID: 284036
• Molecular Formular: C14H14FNO2S
• Molecular Mass: 279.3298632
• Monoisotopic Mass: 279.07292791
• SMILES: S(=O)(=O)(c1cc(C(c2ccc(cc2)F)N)ccc1)C
• Canonical SMILES: Fc1ccc(cc1)C(c1cccc(c1)S(=O)(=O)C)N
• InChI: InChI=1S/C14H14FNO2S/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: ZFRWQLCFUWBLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09816622
• PubChem SID: 180669567
• PubChem CID: 24689038

CALCULATED PROPERTIES

• Acid pKa: 19.69434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72272253
• LogD (pH = 7.4): 0.93426114
• Log P: 1.8662649
• Molar Refractivity: 73.0342 cm^3
• Polarizability: 28.9184 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.944

Product Information

• Purity: 95%