2-(ethanesulfonyl)-N-methylaniline

• ChemBase ID: 285463
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1c(NC)cccc1)CC
• Canonical SMILES: CNc1ccccc1S(=O)(=O)CC
• InChI: InChI=1S/C9H13NO2S/c1-3-13(11,12)9-7-5-4-6-8(9)10-2/h4-7,10H,3H2,1-2H3
• InChIKey: FZDBUNNNHVNXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-N-methylaniline
• IUPAC Traditional name: 2-(ethanesulfonyl)-N-methylaniline
• Synonyms: 2-(ethanesulfonyl)-N-methylaniline

Database IDs

• MDL Number: MFCD12173990
• PubChem SID: 180670994
• PubChem CID: 43453541

CALCULATED PROPERTIES

• Acid pKa: 17.94867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79528546
• LogD (pH = 7.4): 0.7953291
• Log P: 0.79532963
• Molar Refractivity: 54.921 cm^3
• Polarizability: 21.133736 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.285

Product Information

• Purity: 95%