3-methanesulfonyl-N-methylaniline

• ChemBase ID: 245592
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(c1cc(NC)ccc1)C
• Canonical SMILES: CNc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C8H11NO2S/c1-9-7-4-3-5-8(6-7)12(2,10)11/h3-6,9H,1-2H3
• InChIKey: CYSBKMAGWFJGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-N-methylaniline
• IUPAC Traditional name: 3-methanesulfonyl-N-methylaniline
• Synonyms: 3-methanesulfonyl-N-methylaniline

Database IDs

• MDL Number: MFCD12024691
• PubChem SID: 164301502
• PubChem CID: 11074093

CALCULATED PROPERTIES

• Acid pKa: 19.693811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28235886
• LogD (pH = 7.4): 0.28628224
• Log P: 0.2863325
• Molar Refractivity: 50.2554 cm^3
• Polarizability: 19.295235 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 0.756

Product Information

• Purity: 95%