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

• ChemBase ID: 255146
• Molecular Formular: C7H4BrCl4NO3S
• Molecular Mass: 403.89256
• Monoisotopic Mass: 400.78493671
• SMILES: c1(n(c(cc1Br)C(=O)C(Cl)(Cl)Cl)C)S(=O)(=O)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1cc(c(n1C)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C7H4BrCl4NO3S/c1-13-4(5(14)7(9,10)11)2-3(8)6(13)17(12,15)16/h2H,1H3
• InChIKey: JAWJGOUUMGGJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971453
• PubChem SID: 164311056
• PubChem CID: 43810546

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3111897
• LogD (pH = 7.4): 3.3111897
• Log P: 3.3111897
• Molar Refractivity: 72.5787 cm^3
• Polarizability: 28.711699 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.638

Product Information

• Purity: 95%