4-methanesulfonyl-2-methylaniline

• ChemBase ID: 274654
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)C)C
• Canonical SMILES: Nc1ccc(cc1C)S(=O)(=O)C
• InChI: InChI=1S/C8H11NO2S/c1-6-5-7(12(2,10)11)3-4-8(6)9/h3-5H,9H2,1-2H3
• InChIKey: DWQJEYKNLZWXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-methylaniline
• IUPAC Traditional name: 4-methanesulfonyl-2-methylaniline
• Synonyms: 4-methanesulfonyl-2-methylaniline

Database IDs

• MDL Number: MFCD09909541
• PubChem SID: 164330564
• PubChem CID: 22316959

CALCULATED PROPERTIES

• Acid pKa: 19.761215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4979711
• LogD (pH = 7.4): 0.4980488
• Log P: 0.4980498
• Molar Refractivity: 49.8032 cm^3
• Polarizability: 19.22004 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.423

Product Information

• Purity: 95%