5-methanesulfonyl-2-methylaniline

• ChemBase ID: 61528
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1c(cc(c(c1)C)N)S(=O)(=O)C
• Canonical SMILES: Cc1ccc(cc1N)S(=O)(=O)C
• InChI: InChI=1S/C8H11NO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3-5H,9H2,1-2H3
• InChIKey: CVZREHYXQNAPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methylaniline
• IUPAC Traditional name: 5-methanesulfonyl-2-methylaniline
• Synonyms: 2-Methyl-5-(methylsulfonyl)aniline

Database IDs

• MDL Number: MFCD09258802
• PubChem SID: 162027269
• PubChem CID: 17511954

CALCULATED PROPERTIES

• Acid pKa: 19.712471
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4977595
• LogD (pH = 7.4): 0.49804613
• Log P: 0.4980498
• Molar Refractivity: 49.8032 cm^3
• Polarizability: 19.22081 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false