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

• ChemBase ID: 22472
• Molecular Formular: C8H6F3NO4S
• Molecular Mass: 269.1977496
• Monoisotopic Mass: 268.99696334
• SMILES: C(c1cc(c(cc1)S(=O)(=O)C)[N+](=O)[O-])(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)C)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO4S/c1-17(15,16)7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3
• InChIKey: HPHXDCJMSQGRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00107523
• PubChem SID: 160985779
• PubChem CID: 1802010

CALCULATED PROPERTIES

• Acid pKa: 19.501833
• 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: 19.774338 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false