4-methanesulfonyl-N-(propan-2-yl)aniline

• ChemBase ID: 267108
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: S(=O)(=O)(c1ccc(NC(C)C)cc1)C
• Canonical SMILES: CC(Nc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C10H15NO2S/c1-8(2)11-9-4-6-10(7-5-9)14(3,12)13/h4-8,11H,1-3H3
• InChIKey: KLWXJIXQZNBHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-N-(propan-2-yl)aniline
• IUPAC Traditional name: N-isopropyl-4-methanesulfonylaniline
• Synonyms: 4-methanesulfonyl-N-(propan-2-yl)aniline

Database IDs

• MDL Number: MFCD11143921
• PubChem SID: 164323018
• PubChem CID: 28453403

CALCULATED PROPERTIES

• Acid pKa: 19.759245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0580635
• LogD (pH = 7.4): 1.0596946
• Log P: 1.0597155
• Molar Refractivity: 59.4228 cm^3
• Polarizability: 22.969652 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.594

Product Information

• Purity: 95%