4-(2-methanesulfonylethyl)aniline

• ChemBase ID: 241589
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(CCc1ccc(N)cc1)C
• Canonical SMILES: Nc1ccc(cc1)CCS(=O)(=O)C
• InChI: InChI=1S/C9H13NO2S/c1-13(11,12)7-6-8-2-4-9(10)5-3-8/h2-5H,6-7,10H2,1H3
• InChIKey: NLERVLSISLIWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methanesulfonylethyl)aniline
• IUPAC Traditional name: 4-(2-methanesulfonylethyl)aniline
• Synonyms: 4-(2-methanesulfonylethyl)aniline

Database IDs

• MDL Number: MFCD12779626
• PubChem SID: 164297499
• PubChem CID: 20294242

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.01402161
• LogD (pH = 7.4): 0.035149638
• Log P: 0.03542584
• Molar Refractivity: 54.518 cm^3
• Polarizability: 21.168674 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): -0.628

Product Information

• Purity: 95%