3-[(2-methylpropane-2-sulfonyl)methyl]aniline

• ChemBase ID: 273822
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: S(=O)(=O)(C(C)(C)C)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)CS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C11H17NO2S/c1-11(2,3)15(13,14)8-9-5-4-6-10(12)7-9/h4-7H,8,12H2,1-3H3
• InChIKey: LEZZEWMKTBVPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpropane-2-sulfonyl)methyl]aniline
• IUPAC Traditional name: 3-[(2-methylpropane-2-sulfonyl)methyl]aniline
• Synonyms: 3-[(2-methylpropane-2-sulfonyl)methyl]aniline

Database IDs

• MDL Number: MFCD12171471
• PubChem SID: 164329732
• PubChem CID: 43444396

CALCULATED PROPERTIES

• Acid pKa: 19.870642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.239595
• LogD (pH = 7.4): 1.2570646
• Log P: 1.2572919
• Molar Refractivity: 63.3196 cm^3
• Polarizability: 24.84466 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.28

Product Information

• Purity: 95%