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

• ChemBase ID: 22404
• Molecular Formular: C6H3Cl4NO3S
• Molecular Mass: 310.96992
• Monoisotopic Mass: 308.85877468
• SMILES: [nH]1c(cc(c1)S(=O)(=O)Cl)C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1[nH]cc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Cl4NO3S/c7-6(8,9)5(12)4-1-3(2-11-4)15(10,13)14/h1-2,11H
• InChIKey: NDTJKEDRRPZTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trichloroacetyl)-1H-pyrrole-3-sulfonyl chloride
• IUPAC Traditional name: 5-(trichloroacetyl)-1H-pyrrole-3-sulfonyl chloride
• Synonyms: 2-(Trichloroacetyl)pyrrole-4-sulfonyl chloride; 5-(trichloroacetyl)-1H-pyrrole-3-sulfonyl chloride

Database IDs

• CAS Number: 867330-05-0
• MDL Number: MFCD07339552
• PubChem SID: 160985711
• PubChem CID: 16226724

CALCULATED PROPERTIES

• Acid pKa: 7.152348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2202656
• LogD (pH = 7.4): 1.8148772
• Log P: 2.22947
• Molar Refractivity: 60.8059 cm^3
• Polarizability: 23.854513 Å^3
• Polar Surface Area: 67.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.502

Safety Information

• TSCA Listed: false

Product Information

• Purity: 95%; 97%