1-methanesulfonyl-2-nitrobenzene

• ChemBase ID: 78413
• Molecular Formular: C7H7NO4S
• Molecular Mass: 201.19978
• Monoisotopic Mass: 201.00957871
• SMILES: [N+](=O)(c1c(cccc1)S(=O)(=O)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C7H7NO4S/c1-13(11,12)7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
• InChIKey: VAUDOALZTARJIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-2-nitrobenzene
• IUPAC Traditional name: 1-methanesulfonyl-2-nitrobenzene
• Synonyms: 2-(Methylsulphonyl)nitrobenzene

Database IDs

• MDL Number: MFCD12828669
• PubChem SID: 162043180
• PubChem CID: 11735806

CALCULATED PROPERTIES

• Acid pKa: 19.504745
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.75353855
• LogD (pH = 7.4): 0.75353855
• Log P: 0.75353855
• Molar Refractivity: 47.3863 cm^3
• Polarizability: 18.291004 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-108°C

Safety Information

• Storage Warning: Harmful/Irritant