8-chloroquinoline-5-sulfonyl chloride

• ChemBase ID: 254156
• Molecular Formular: C9H5Cl2NO2S
• Molecular Mass: 262.1125
• Monoisotopic Mass: 260.94180477
• SMILES: S(=O)(=O)(c1c2c(nccc2)c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c2c1nccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5Cl2NO2S/c10-7-3-4-8(15(11,13)14)6-2-1-5-12-9(6)7/h1-5H
• InChIKey: VHALSBXKHKIRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloroquinoline-5-sulfonyl chloride
• IUPAC Traditional name: 8-chloroquinoline-5-sulfonyl chloride
• Synonyms: 8-chloroquinoline-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD09702300
• PubChem SID: 164310066
• PubChem CID: 16228939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.681247
• LogD (pH = 7.4): 2.6812482
• Log P: 2.6812482
• Molar Refractivity: 58.9783 cm^3
• Polarizability: 24.905127 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.833

Product Information

• Purity: 95%