5-chloroquinoline-8-sulfonyl chloride

• ChemBase ID: 164587
• Molecular Formular: C9H5Cl2NO2S
• Molecular Mass: 262.1125
• Monoisotopic Mass: 260.94180477
• SMILES: c1(ccc(c2c1cccn2)S(=O)(=O)Cl)Cl
• Canonical SMILES: Clc1ccc(c2c1cccn2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5Cl2NO2S/c10-7-3-4-8(15(11,13)14)9-6(7)2-1-5-12-9/h1-5H
• InChIKey: AGMXPLMVUMLWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroquinoline-8-sulfonyl chloride
• IUPAC Traditional name: 5-chloroquinoline-8-sulfonyl chloride
• Synonyms: 5-Chloro-8-quinolinesulfonyl Chloride; 5-Chloroquinoline-8-sulfonyl Chloride

Database IDs

• CAS Number: 21121-54-0
• PubChem SID: 162258722
• PubChem CID: 4206949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.681248
• LogD (pH = 7.4): 2.6812482
• Log P: 2.6812482
• Molar Refractivity: 58.9783 cm^3
• Polarizability: 24.892078 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White to Light Brown Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C381250

Used for the preparation of heterocyclic sulfonamide compounds as Edg-1 antagonists useful in the treatment of cancer.