3-methanesulfonyl-2-methylaniline

• ChemBase ID: 240926
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(c1c(c(N)ccc1)C)C
• Canonical SMILES: Nc1cccc(c1C)S(=O)(=O)C
• InChI: InChI=1S/C8H11NO2S/c1-6-7(9)4-3-5-8(6)12(2,10)11/h3-5H,9H2,1-2H3
• InChIKey: YOUCVRQVVRTGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-2-methylaniline
• IUPAC Traditional name: 3-methanesulfonyl-2-methylaniline
• Synonyms: 3-methanesulfonyl-2-methylaniline

Database IDs

• MDL Number: MFCD17284865
• PubChem SID: 164296836
• PubChem CID: 63075534

CALCULATED PROPERTIES

• Acid pKa: 19.704735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4976318
• LogD (pH = 7.4): 0.49804452
• Log P: 0.4980498
• Molar Refractivity: 49.8032 cm^3
• Polarizability: 19.222092 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 0.423

Product Information

• Purity: 95%