[4-(4-methanesulfonylphenyl)phenyl]methanamine

• ChemBase ID: 495645
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: S(=O)(=O)(c1ccc(c2ccc(cc2)CN)cc1)C
• Canonical SMILES: NCc1ccc(cc1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C14H15NO2S/c1-18(16,17)14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-9H,10,15H2,1H3
• InChIKey: HGTQCXWBZPZQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methanesulfonylphenyl)phenyl]methanamine
• IUPAC Traditional name: [4-(4-methanesulfonylphenyl)phenyl]methanamine
• Synonyms: 1-[4'-(methylsulfonyl)-4-biphenylyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.69878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3993709
• LogD (pH = 7.4): -0.44467977
• Log P: 1.5865482
• Molar Refractivity: 73.6712 cm^3
• Polarizability: 30.64869 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -1.24
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3