2-methanesulfonyl-5-nitropyridine

• ChemBase ID: 51368
• Molecular Formular: C6H6N2O4S
• Molecular Mass: 202.18784
• Monoisotopic Mass: 202.00482768
• SMILES: S(=O)(=O)(c1ncc([N+](=O)[O-])cc1)C
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)S(=O)(=O)C
• InChI: InChI=1S/C6H6N2O4S/c1-13(11,12)6-3-2-5(4-7-6)8(9)10/h2-4H,1H3
• InChIKey: UZLCJZWEVGHUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-5-nitropyridine
• IUPAC Traditional name: 2-methanesulfonyl-5-nitropyridine
• Synonyms: 2-(Methylsulfonyl)-5-nitropyridine

Database IDs

• CAS Number: 79134-11-5
• MDL Number: MFCD00847293
• PubChem SID: 162056131
• PubChem CID: 1211552

CALCULATED PROPERTIES

• Acid pKa: 19.36506
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13032365
• LogD (pH = 7.4): 0.13032365
• Log P: 0.13032365
• Molar Refractivity: 45.5429 cm^3
• Polarizability: 17.481707 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%