1-fluoro-4-methanesulfonyl-5-methyl-2-nitrobenzene

• ChemBase ID: 12277
• Molecular Formular: C8H8FNO4S
• Molecular Mass: 233.2168232
• Monoisotopic Mass: 233.01580696
• SMILES: c1(c(cc(c(c1)C)S(=O)(=O)C)[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1F)C)S(=O)(=O)C
• InChI: InChI=1S/C8H8FNO4S/c1-5-3-6(9)7(10(11)12)4-8(5)15(2,13)14/h3-4H,1-2H3
• InChIKey: KHAYNDCHBKGURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-methanesulfonyl-5-methyl-2-nitrobenzene
• IUPAC Traditional name: 1-fluoro-4-methanesulfonyl-5-methyl-2-nitrobenzene
• Synonyms: 1-Fluoro-5-methyl-4-(methylsulfonyl)-2-nitrobenzene; 1-Fluoro-5-methyl-4-(methylsulphonyl)-2-nitrobenzene

Database IDs

• CAS Number: 849035-74-1
• MDL Number: MFCD04037941
• PubChem SID: 160975584
• PubChem CID: 2782745

CALCULATED PROPERTIES

• Acid pKa: 19.689882
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4096619
• LogD (pH = 7.4): 1.4096619
• Log P: 1.4096619
• Molar Refractivity: 52.6439 cm^3
• Polarizability: 19.848667 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-151°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false