3-(methanesulfonylmethyl)-2-methylaniline

• ChemBase ID: 276131
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(Cc1c(c(N)ccc1)C)C
• Canonical SMILES: Cc1c(cccc1N)CS(=O)(=O)C
• InChI: InChI=1S/C9H13NO2S/c1-7-8(6-13(2,11)12)4-3-5-9(7)10/h3-5H,6,10H2,1-2H3
• InChIKey: KSHLKOHBHZGYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylmethyl)-2-methylaniline
• IUPAC Traditional name: 3-(methanesulfonylmethyl)-2-methylaniline
• Synonyms: 3-(methanesulfonylmethyl)-2-methylaniline

Database IDs

• MDL Number: MFCD12823723
• PubChem SID: 164332041
• PubChem CID: 54594022

CALCULATED PROPERTIES

• Acid pKa: 19.990534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24878538
• LogD (pH = 7.4): 0.2600406
• Log P: 0.26018602
• Molar Refractivity: 54.8042 cm^3
• Polarizability: 21.090612 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.558

Product Information

• Purity: 95%