quinoline-6-sulfonyl chloride

• ChemBase ID: 177296
• Molecular Formular: C9H6ClNO2S
• Molecular Mass: 227.66744
• Monoisotopic Mass: 226.98077712
• SMILES: c1ccc2c(n1)ccc(c2)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C9H6ClNO2S/c10-14(12,13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H
• InChIKey: AUDKCUOUBLCZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-6-sulfonyl chloride
• IUPAC Traditional name: quinoline-6-sulfonyl chloride
• Synonyms: Quinoline-6-sulfonyl Chloride

Database IDs

• CAS Number: 65433-99-0
• MDL Number: MFCD03086095
• PubChem SID: 164233206
• PubChem CID: 12386743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0715163
• LogD (pH = 7.4): 2.0771315
• Log P: 2.0772035
• Molar Refractivity: 54.1735 cm^3
• Polarizability: 22.962408 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Ether
• Apperance: Pale Yelow Solid
• Melting Point: 83-85°C; 87 - 89°C
• Hydrophobicity(logP): 0.057

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - Q701000

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)