5-methanesulfonyl-2-methylaniline hydrochloride

• ChemBase ID: 251444
• Molecular Formular: C8H12ClNO2S
• Molecular Mass: 221.70438
• Monoisotopic Mass: 221.02772731
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)N)C.Cl
• Canonical SMILES: Cc1ccc(cc1N)S(=O)(=O)C.Cl
• InChI: InChI=1S/C8H11NO2S.ClH/c1-6-3-4-7(5-8(6)9)12(2,10)11;/h3-5H,9H2,1-2H3;1H
• InChIKey: KUIFHZDNICNRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09834088
• PubChem SID: 164307354
• PubChem CID: 17511953

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

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 0.423

Product Information

• Purity: 95%
• Salt Data: HCl