1-methanesulfonyl-4-nitro-2-(trifluoromethyl)benzene

• ChemBase ID: 98779
• Molecular Formular: C8H6F3NO4S
• Molecular Mass: 269.1977496
• Monoisotopic Mass: 268.99696334
• SMILES: FC(c1c(ccc(c1)[N+](=O)[O-])S(=O)(=O)C)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)S(=O)(=O)C
• InChI: InChI=1S/C8H6F3NO4S/c1-17(15,16)7-3-2-5(12(13)14)4-6(7)8(9,10)11/h2-4H,1H3
• InChIKey: QOJWKPYXDXSLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-nitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methanesulfonyl-4-nitro-2-(trifluoromethyl)benzene
• Synonyms: 4-(Methylsulphonyl)-3-(trifluoromethyl)nitrobenzene; 1-(Methylsulphonyl)-4-nitro-2-(trifluoromethyl)benzene; 2-(Methylsulphonyl)-5-nitrobenzotrifluoride 99%

Database IDs

• PubChem SID: 162105268
• PubChem CID: 20605153

CALCULATED PROPERTIES

• Acid pKa: 19.573587
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.631387
• LogD (pH = 7.4): 1.631387
• Log P: 1.631387
• Molar Refractivity: 53.36 cm^3
• Polarizability: 19.771832 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-132°C

Safety Information

• Storage Warning: Irritant