4-fluoroisoquinoline-5-sulfonyl chloride

• ChemBase ID: 180414
• Molecular Formular: C9H5ClFNO2S
• Molecular Mass: 245.6579032
• Monoisotopic Mass: 244.97135531
• SMILES: c1ncc(c2c(cccc12)S(=O)(=O)Cl)F
• Canonical SMILES: Fc1cncc2c1c(ccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5ClFNO2S/c10-15(13,14)8-3-1-2-6-4-12-5-7(11)9(6)8/h1-5H
• InChIKey: UZUCKWMDQGESLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoroisoquinoline-5-sulfonyl chloride
• IUPAC Traditional name: 4-fluoroisoquinoline-5-sulfonyl chloride
• Synonyms: 4-Fluoroisoquinoline-5-sulfonyl chloride

Database IDs

• CAS Number: 194032-33-2
• PubChem SID: 164236324
• PubChem CID: 11856547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8340421
• LogD (pH = 7.4): 1.834055
• Log P: 1.8340551
• Molar Refractivity: 54.7619 cm^3
• Polarizability: 22.694836 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true