N-ethyl-2-nitro-4-trifluoromethanesulfonylaniline

• ChemBase ID: 124882
• Molecular Formular: C9H9F3N2O4S
• Molecular Mass: 298.2389696
• Monoisotopic Mass: 298.02351244
• SMILES: S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(cc1)NCC
• Canonical SMILES: CCNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O4S/c1-2-13-7-4-3-6(5-8(7)14(15)16)19(17,18)9(10,11)12/h3-5,13H,2H2,1H3
• InChIKey: GRMROGBILXDRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-nitro-4-trifluoromethanesulfonylaniline
• IUPAC Traditional name: N-ethyl-2-nitro-4-trifluoromethanesulfonylaniline
• Synonyms: N-ethyl-2-nitro-4-((trifluoromethyl)sulfonyl)aniline; Ethyl-(2-nitro-4-trifluoromethanesulfonyl-phenyl)-amine

Database IDs

• MDL Number: MFCD00616952
• PubChem SID: 162219235
• PubChem CID: 2894892

CALCULATED PROPERTIES

• Acid pKa: 13.230714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3415353
• LogD (pH = 7.4): 3.3415346
• Log P: 3.3415353
• Molar Refractivity: 62.1587 cm^3
• Polarizability: 22.738493 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.595

Product Information

• Purity: 95%