4-methanesulfonylaniline

• ChemBase ID: 22257
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: Nc1ccc(cc1)S(=O)(=O)C
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
• InChIKey: XJEVFFNOMKXBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylaniline
• IUPAC Traditional name: 4-methylsulfonylaniline
• Synonyms: 4-(Methansulfonyl)aniline; (4-Methylsulfonyl)aniline; 4-Methylsulfonylaniline; 4-(Methylsulphonyl)aniline; 4-(methylsulfonyl)aniline

Database IDs

• CAS Number: 5470-49-5
• MDL Number: MFCD00025353
• PubChem SID: 160985564
• PubChem CID: 79617

CALCULATED PROPERTIES

• Acid pKa: 19.761042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.015468165
• LogD (pH = 7.4): -0.015372812
• Log P: -0.0153715955
• Molar Refractivity: 44.762 cm^3
• Polarizability: 17.459888 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): -0.026

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%