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

• ChemBase ID: 251909
• Molecular Formular: C7H5Cl4NO3S
• Molecular Mass: 324.9965
• Monoisotopic Mass: 322.87442475
• SMILES: c1(S(=O)(=O)Cl)cc(C(=O)C(Cl)(Cl)Cl)n(c1)C
• Canonical SMILES: Cn1cc(cc1C(=O)C(Cl)(Cl)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl4NO3S/c1-12-3-4(16(11,14)15)2-5(12)6(13)7(8,9)10/h2-3H,1H3
• InChIKey: RHFRYNZCFXKAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838414
• PubChem SID: 164307819
• PubChem CID: 16227040

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.453146
• LogD (pH = 7.4): 2.453146
• Log P: 2.453146
• Molar Refractivity: 65.7026 cm^3
• Polarizability: 25.572962 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.743

Product Information

• Purity: 95%