3-nitro-4-(trifluoroacetamido)benzene-1-sulfonyl chloride

• ChemBase ID: 269683
• Molecular Formular: C8H4ClF3N2O5S
• Molecular Mass: 332.6409696
• Monoisotopic Mass: 331.94815458
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(NC(=O)C(F)(F)F)cc1)Cl
• Canonical SMILES: O=C(C(F)(F)F)Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C8H4ClF3N2O5S/c9-20(18,19)4-1-2-5(6(3-4)14(16)17)13-7(15)8(10,11)12/h1-3H,(H,13,15)
• InChIKey: VFVGZRTZGHMVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(trifluoroacetamido)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-nitro-4-(trifluoroacetamido)benzenesulfonyl chloride
• Synonyms: 3-nitro-4-(2,2,2-trifluoroacetamido)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16990676
• PubChem SID: 164325593
• PubChem CID: 50987291

CALCULATED PROPERTIES

• Log P: 2.229572
• Molar Refractivity: 63.4501 cm^3
• Polarizability: 23.21191 Å^3
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.289008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.229505
• LogD (pH = 7.4): 2.2242796

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.133

Product Information

• Purity: 95%