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

• ChemBase ID: 253616
• Molecular Formular: C6H2Cl5NO3S
• Molecular Mass: 345.41498
• Monoisotopic Mass: 342.81980233
• SMILES: c1(S(=O)(=O)Cl)[nH]c(C(=O)C(Cl)(Cl)Cl)cc1Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1cc(c([nH]1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C6H2Cl5NO3S/c7-2-1-3(4(13)6(8,9)10)12-5(2)16(11,14)15/h1,12H
• InChIKey: RTBIOUCWMOUSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09373408
• PubChem SID: 164309526
• PubChem CID: 16227930

CALCULATED PROPERTIES

• Log P: 2.9228058
• Molar Refractivity: 64.864 cm^3
• Polarizability: 25.892546 Å^3
• Polar Surface Area: 67.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 5.3344526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6028194
• LogD (pH = 7.4): 2.0367992

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.316

Product Information

• Purity: 95%