N-(4-methanesulfonylphenyl)acetamide

• ChemBase ID: 296356
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C9H11NO3S/c1-7(11)10-8-3-5-9(6-4-8)14(2,12)13/h3-6H,1-2H3,(H,10,11)
• InChIKey: SJYUABJSWXGSAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methanesulfonylphenyl)acetamide
• IUPAC Traditional name: N-(4-methanesulfonylphenyl)acetamide
• Synonyms: 4'-(Methanesulfonyl)acetanilide; 4'-(Methylsulfonyl)acetanilide; 4'-甲基磺酰乙酰苯胺

Database IDs

• CAS Number: 22821-80-3
• MDL Number: MFCD00025068
• PubChem SID: 180681887
• PubChem CID: 257586

CALCULATED PROPERTIES

• Acid pKa: 13.501439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.051264722
• LogD (pH = 7.4): 0.051264398
• Log P: 0.051264726
• Molar Refractivity: 54.9246 cm^3
• Polarizability: 21.222586 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%