8-fluoroquinoline-5-sulfonyl chloride

• ChemBase ID: 256339
• Molecular Formular: C9H5ClFNO2S
• Molecular Mass: 245.6579032
• Monoisotopic Mass: 244.97135531
• SMILES: S(=O)(=O)(c1c2c(nccc2)c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c2c1nccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5ClFNO2S/c10-15(13,14)8-4-3-7(11)9-6(8)2-1-5-12-9/h1-5H
• InChIKey: WFHNJMBOSBJIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702325
• PubChem SID: 164312249
• PubChem CID: 43423271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2199054
• LogD (pH = 7.4): 2.2199054
• Log P: 2.2199054
• Molar Refractivity: 54.3899 cm^3
• Polarizability: 22.7019 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.263

Product Information

• Purity: 95%