4-methanesulfonyl-3-methylaniline

• ChemBase ID: 245159
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(c1c(cc(cc1)N)C)C
• Canonical SMILES: Nc1ccc(c(c1)C)S(=O)(=O)C
• InChI: InChI=1S/C8H11NO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-5H,9H2,1-2H3
• InChIKey: XJSGKXZRGAIREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-3-methylaniline
• IUPAC Traditional name: 4-methanesulfonyl-3-methylaniline
• Synonyms: 4-methanesulfonyl-3-methylaniline

Database IDs

• MDL Number: MFCD01463514
• PubChem SID: 164301069
• PubChem CID: 825918

CALCULATED PROPERTIES

• Acid pKa: 19.770672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4978659
• LogD (pH = 7.4): 0.49804747
• Log P: 0.4980498
• Molar Refractivity: 49.8032 cm^3
• Polarizability: 19.221394 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.473

Product Information

• Purity: 95%