N-ethyl-2-methanesulfonylaniline

• ChemBase ID: 285462
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1c(NCC)cccc1)C
• Canonical SMILES: CCNc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C9H13NO2S/c1-3-10-8-6-4-5-7-9(8)13(2,11)12/h4-7,10H,3H2,1-2H3
• InChIKey: WBAJLCMDPPJZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-methanesulfonylaniline
• IUPAC Traditional name: N-ethyl-2-methanesulfonylaniline
• Synonyms: N-ethyl-2-methanesulfonylaniline

Database IDs

• MDL Number: MFCD12173797
• PubChem SID: 180670993
• PubChem CID: 43388029

CALCULATED PROPERTIES

• Acid pKa: 17.18097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6430627
• LogD (pH = 7.4): 0.6431395
• Log P: 0.64314044
• Molar Refractivity: 55.004 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%