2-methanesulfonyl-4-nitrophenol

• ChemBase ID: 21969
• Molecular Formular: C7H7NO5S
• Molecular Mass: 217.19918
• Monoisotopic Mass: 217.00449333
• SMILES: c1c(cc(c(c1)O)S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)S(=O)(=O)C)O
• InChI: InChI=1S/C7H7NO5S/c1-14(12,13)7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3
• InChIKey: SFPGVYIDXBKMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-4-nitrophenol
• IUPAC Traditional name: 2-methanesulfonyl-4-nitrophenol
• Synonyms: 2-(Methylsulphonyl)-4-nitrophenol; 2-(Methylsulfonyl)-4-nitrophenol

Database IDs

• MDL Number: MFCD09025927
• PubChem SID: 160985276
• PubChem CID: 10632551

CALCULATED PROPERTIES

• Acid pKa: 5.350992
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7246324
• LogD (pH = 7.4): -0.60898226
• Log P: 1.0999732
• Molar Refractivity: 49.3672 cm^3
• Polarizability: 18.971264 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165°C

Safety Information

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