4-nitro-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 98365
• Molecular Formular: C7H5F3N2O4S
• Molecular Mass: 270.1858096
• Monoisotopic Mass: 269.99221231
• SMILES: S(=O)(=O)(c1cc(c(cc1)[N+](=O)[O-])C(F)(F)F)N
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C(F)(F)F)S(=O)(=O)N
• InChI: InChI=1S/C7H5F3N2O4S/c8-7(9,10)5-3-4(17(11,15)16)1-2-6(5)12(13)14/h1-3H,(H2,11,15,16)
• InChIKey: JZDSLOPGYDEFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-nitro-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: 4-Nitro-3-(trifluoromethyl)benzenesulphonamide

Database IDs

• MDL Number: MFCD03094293
• PubChem SID: 162084803
• PubChem CID: 2778406

CALCULATED PROPERTIES

• Acid pKa: 9.489602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3970698
• LogD (pH = 7.4): 1.393993
• Log P: 1.3971093
• Molar Refractivity: 51.5143 cm^3
• Polarizability: 19.183962 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant