2-methanesulfonyl-5-methylaniline

• ChemBase ID: 261995
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)N)C
• Canonical SMILES: Cc1ccc(c(c1)N)S(=O)(=O)C
• InChI: InChI=1S/C8H11NO2S/c1-6-3-4-8(7(9)5-6)12(2,10)11/h3-5H,9H2,1-2H3
• InChIKey: ISHKAKXSQQNEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-5-methylaniline
• IUPAC Traditional name: 2-methanesulfonyl-5-methylaniline
• Synonyms: 2-methanesulfonyl-5-methylaniline

Database IDs

• MDL Number: MFCD11645433
• PubChem SID: 164317905
• PubChem CID: 43168855

CALCULATED PROPERTIES

• Acid pKa: 17.92016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49802256
• LogD (pH = 7.4): 0.49804944
• Log P: 0.4980498
• Molar Refractivity: 49.8032 cm^3
• Polarizability: 19.222357 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.273

Product Information

• Purity: 95%