2-(ethanesulfonyl)-N-ethylaniline

• ChemBase ID: 286177
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: S(=O)(=O)(c1c(NCC)cccc1)CC
• Canonical SMILES: CCNc1ccccc1S(=O)(=O)CC
• InChI: InChI=1S/C10H15NO2S/c1-3-11-9-7-5-6-8-10(9)14(12,13)4-2/h5-8,11H,3-4H2,1-2H3
• InChIKey: OZBUTMSQPWOQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12173991
• PubChem SID: 180671708
• PubChem CID: 43453543

CALCULATED PROPERTIES

• Acid pKa: 17.160841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1520622
• LogD (pH = 7.4): 1.1521367
• Log P: 1.1521376
• Molar Refractivity: 59.6696 cm^3
• Polarizability: 22.972054 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.814

Product Information

• Purity: 95%