4-methanesulfonyl-N-methylaniline

• ChemBase ID: 263237
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(c1ccc(NC)cc1)C
• Canonical SMILES: CNc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C8H11NO2S/c1-9-7-3-5-8(6-4-7)12(2,10)11/h3-6,9H,1-2H3
• InChIKey: RQEYQVCVGXCQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-N-methylaniline
• IUPAC Traditional name: 4-methanesulfonyl-N-methylaniline
• Synonyms: 4-methanesulfonyl-N-methylaniline

Database IDs

• MDL Number: MFCD09745015
• PubChem SID: 164319147
• PubChem CID: 14971175

CALCULATED PROPERTIES

• Acid pKa: 19.759912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28567243
• LogD (pH = 7.4): 0.28632417
• Log P: 0.2863325
• Molar Refractivity: 50.2554 cm^3
• Polarizability: 19.294449 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.756

Product Information

• Purity: 95%