3-methanesulfonylaniline

• ChemBase ID: 78115
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: Nc1cc(ccc1)S(=O)(=O)C
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
• InChIKey: MBNPJRQKQLLRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylaniline
• IUPAC Traditional name: 3-methanesulfonylaniline
• Synonyms: 3-Aminophenyl methyl sulphone; 3-(Methylsulphonyl)aniline; 3-(methylsulfonyl)aniline

Database IDs

• CAS Number: 35216-39-8
• MDL Number: MFCD03764428
• PubChem SID: 162042937
• PubChem CID: 428029

CALCULATED PROPERTIES

• Acid pKa: 19.69419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.015694551
• LogD (pH = 7.4): -0.015375663
• Log P: -0.0153715955
• Molar Refractivity: 44.762 cm^3
• Polarizability: 17.460678 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): -0.026

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%