3-bromo-5-(trichloroacetyl)-1H-pyrrole-2-sulfonyl chloride

• ChemBase ID: 254168
• Molecular Formular: C6H2BrCl4NO3S
• Molecular Mass: 389.86598
• Monoisotopic Mass: 386.76928665
• SMILES: c1(S(=O)(=O)Cl)[nH]c(C(=O)C(Cl)(Cl)Cl)cc1Br
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1cc(c([nH]1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C6H2BrCl4NO3S/c7-2-1-3(4(13)6(8,9)10)12-5(2)16(11,14)15/h1,12H
• InChIKey: RAHWYQBQBCCCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trichloroacetyl)-1H-pyrrole-2-sulfonyl chloride
• IUPAC Traditional name: 3-bromo-5-(trichloroacetyl)-1H-pyrrole-2-sulfonyl chloride
• Synonyms: 3-bromo-5-(trichloroacetyl)-1H-pyrrole-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD09802086
• PubChem SID: 164310078
• PubChem CID: 42941948

CALCULATED PROPERTIES

• Acid pKa: 5.0907702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6540802
• LogD (pH = 7.4): 2.190695
• Log P: 3.0875137
• Molar Refractivity: 67.682 cm^3
• Polarizability: 27.012022 Å^3
• Polar Surface Area: 67.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.466

Product Information

• Purity: 95%