quinoline-5-sulfonyl chloride

• ChemBase ID: 177295
• Molecular Formular: C9H6ClNO2S
• Molecular Mass: 227.66744
• Monoisotopic Mass: 226.98077712
• SMILES: c1ccc2c(n1)cccc2S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc2c1cccn2
• InChI: InChI=1S/C9H6ClNO2S/c10-14(12,13)9-5-1-4-8-7(9)3-2-6-11-8/h1-6H
• InChIKey: IGBMUOLGIDEIJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-5-sulfonyl chloride
• IUPAC Traditional name: quinoline-5-sulfonyl chloride
• Synonyms: 5-Quinolinesulfonyl Chloride; Quinoline-5-sulfonyl Chloride

Database IDs

• CAS Number: 102878-84-2
• MDL Number: MFCD09733990
• PubChem SID: 164233205
• PubChem CID: 16787232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.077155
• LogD (pH = 7.4): 2.0772028
• Log P: 2.0772035
• Molar Refractivity: 54.1735 cm^3
• Polarizability: 22.968536 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.057

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - Q700995

Quinoline derivative as antibacterial agents.

REFERENCES

• O'Neill, P., et al.: Pharmacol. Ther., 77, 29 (1998)
• Dorn, C., et al.: Bioorg. Med. Chem. Lett., 11, 259 (1998)
• Scozzafava, A., et al.: Curr. Med. Chem., 10, 925 (1998)