2-nitro-4-trifluoromethanesulfonylaniline

• ChemBase ID: 281734
• Molecular Formular: C7H5F3N2O4S
• Molecular Mass: 270.1858096
• Monoisotopic Mass: 269.99221231
• SMILES: S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(cc1)N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O4S/c8-7(9,10)17(15,16)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2
• InChIKey: FKMFQWURIVAFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-trifluoromethanesulfonylaniline
• IUPAC Traditional name: 2-nitro-4-trifluoromethanesulfonylaniline
• Synonyms: 2-nitro-4-(trifluoromethane)sulfonylaniline

Database IDs

• MDL Number: MFCD00523745
• PubChem SID: 180667265
• PubChem CID: 4529469

CALCULATED PROPERTIES

• Acid pKa: 13.660236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6830232
• LogD (pH = 7.4): 2.683023
• Log P: 2.6830232
• Molar Refractivity: 51.9167 cm^3
• Polarizability: 19.202158 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.657

Product Information

• Purity: 95%