[(4-methanesulfonylphenyl)methyl](methyl)amine

• ChemBase ID: 278113
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1ccc(cc1)CNC)C
• Canonical SMILES: CNCc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C9H13NO2S/c1-10-7-8-3-5-9(6-4-8)13(2,11)12/h3-6,10H,7H2,1-2H3
• InChIKey: FCSGUPZFOJUBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methanesulfonylphenyl)methyl](methyl)amine
• IUPAC Traditional name: [(4-methanesulfonylphenyl)methyl](methyl)amine
• Synonyms: [(4-methanesulfonylphenyl)methyl](methyl)amine

Database IDs

• MDL Number: MFCD13249634
• PubChem SID: 164334023
• PubChem CID: 22386825

CALCULATED PROPERTIES

• Acid pKa: 19.698078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.711553
• LogD (pH = 7.4): -1.3220491
• Log P: 0.37190318
• Molar Refractivity: 53.3096 cm^3
• Polarizability: 21.509134 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.131

Product Information

• Purity: 95%