2-methanesulfonyl-1-(4-nitrophenyl)ethan-1-one

• ChemBase ID: 43955
• Molecular Formular: C9H9NO5S
• Molecular Mass: 243.23646
• Monoisotopic Mass: 243.02014339
• SMILES: c1cc(ccc1C(=O)CS(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])CS(=O)(=O)C
• InChI: InChI=1S/C9H9NO5S/c1-16(14,15)6-9(11)7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3
• InChIKey: VEJBYOJVXBUKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1-(4-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-methanesulfonyl-1-(4-nitrophenyl)ethanone
• Synonyms: 2-(Methylsulfonyl)-1-(4-nitrophenyl)-1-ethanone; 2-(Methylsulphonyl)-1-(4-nitrophenyl)ethan-1-one; 2-(Methylsulphonyl)-4'-nitroacetophenone

Database IDs

• CAS Number: 136819-50-6
• MDL Number: MFCD09865011
• PubChem SID: 162048718
• PubChem CID: 15322967

CALCULATED PROPERTIES

• Acid pKa: 9.775788
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.32777947
• LogD (pH = 7.4): 0.3259807
• Log P: 0.32780245
• Molar Refractivity: 57.5104 cm^3
• Polarizability: 22.09159 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 167 °C; 160-167°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%