4-methanesulfonyl-2-nitrophenol

• ChemBase ID: 90644
• Molecular Formular: C7H7NO5S
• Molecular Mass: 217.19918
• Monoisotopic Mass: 217.00449333
• SMILES: Oc1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)S(=O)(=O)C
• InChI: InChI=1S/C7H7NO5S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
• InChIKey: WPYHDEFQVGUCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-nitrophenol
• IUPAC Traditional name: 4-methanesulfonyl-2-nitrophenol
• Synonyms: 4-Hydroxy-3-nitrophenyl methyl sulphone; 2-Hydroxy-5-(methylsulphonyl)nitrobenzene; 4-(Methylsulphonyl)-2-nitrophenol

Database IDs

• CAS Number: 97-10-9
• MDL Number: MFCD00085946
• PubChem SID: 162077423
• PubChem CID: 73941

CALCULATED PROPERTIES

• Polarizability: 18.97161 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.5860376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47468936
• LogD (pH = 7.4): -1.4344836
• Log P: 0.44997323
• Molar Refractivity: 49.3672 cm^3

PROPERTIES

Safety Information

• Storage Warning: Toxic