3-(phenylmethanesulfonylmethyl)aniline

• ChemBase ID: 275768
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: S(=O)(=O)(Cc1cc(N)ccc1)Cc1ccccc1
• Canonical SMILES: Nc1cccc(c1)CS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C14H15NO2S/c15-14-8-4-7-13(9-14)11-18(16,17)10-12-5-2-1-3-6-12/h1-9H,10-11,15H2
• InChIKey: KGUYANYOEBZISX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylmethanesulfonylmethyl)aniline
• IUPAC Traditional name: 3-(phenylmethanesulfonylmethyl)aniline
• Synonyms: 3-[(phenylmethane)sulfonylmethyl]aniline

Database IDs

• MDL Number: MFCD11980108
• PubChem SID: 164331678
• PubChem CID: 43382308

CALCULATED PROPERTIES

• Acid pKa: 19.21286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6078527
• LogD (pH = 7.4): 1.6232274
• Log P: 1.6234269
• Molar Refractivity: 74.2926 cm^3
• Polarizability: 28.911766 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 0.701

Product Information

• Purity: 95%