1-methyl-4-nitromethanesulfonylbenzene

• ChemBase ID: 90003
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)C[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3
• InChIKey: HXKBRXCBGUYTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitromethanesulfonylbenzene
• IUPAC Traditional name: 1-methyl-4-nitromethanesulfonylbenzene
• Synonyms: 4-(Toluenesulphonyl)nitromethane 98%

Database IDs

• MDL Number: MFCD00129451
• PubChem SID: 162076858
• PubChem CID: 2737305

CALCULATED PROPERTIES

• Acid pKa: 8.843314
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2836691
• LogD (pH = 7.4): 1.2685212
• Log P: 1.2838657
• Molar Refractivity: 50.4687 cm^3
• Polarizability: 20.075602 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant