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

• ChemBase ID: 138003
• Molecular Formular: C7H5F3N2O4S
• Molecular Mass: 270.1858096
• Monoisotopic Mass: 269.99221231
• SMILES: c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])S(=O)(=O)N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O4S/c8-7(9,10)4-1-2-6(17(11,15)16)5(3-4)12(13)14/h1-3H,(H2,11,15,16)
• InChIKey: GCJFIVMGFRULPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-nitro-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: 2-Nitro-4-(trifluoromethyl)benzenesulfonamide; 2-硝基-4-(三氟甲基)苯磺酰胺

Database IDs

• CAS Number: 577-61-7
• MDL Number: MFCD00013462
• PubChem SID: 162232262
• PubChem CID: 4584620

CALCULATED PROPERTIES

• Acid pKa: 8.625448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3968211
• LogD (pH = 7.4): 1.3749435
• Log P: 1.3971093
• Molar Refractivity: 51.5143 cm^3
• Polarizability: 19.186619 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H5F3N2O4S