3-methanesulfonyl-2,6-dimethylaniline

• ChemBase ID: 12255
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: Nc1c(c(ccc1C)S(=O)(=O)C)C
• Canonical SMILES: Cc1ccc(c(c1N)C)S(=O)(=O)C
• InChI: InChI=1S/C9H13NO2S/c1-6-4-5-8(13(3,11)12)7(2)9(6)10/h4-5H,10H2,1-3H3
• InChIKey: IAWUBBZDJUPVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-2,6-dimethylaniline
• IUPAC Traditional name: 3-methanesulfonyl-2,6-dimethylaniline
• Synonyms: 2,6-Dimethyl-3-(methylsulfonyl)aniline; 2,6-Dimethyl-3-(methylsulphonyl)aniline

Database IDs

• CAS Number: 10311-40-7
• MDL Number: MFCD04037921
• PubChem SID: 160975562
• PubChem CID: 2761052

CALCULATED PROPERTIES

• Acid pKa: 19.722963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0111016
• LogD (pH = 7.4): 1.0114665
• Log P: 1.0114712
• Molar Refractivity: 54.8444 cm^3
• Polarizability: 20.983196 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false