1-chloroisoquinoline-5-sulfonyl chloride

• ChemBase ID: 164362
• Molecular Formular: C9H5Cl2NO2S
• Molecular Mass: 262.1125
• Monoisotopic Mass: 260.94180477
• SMILES: c1ccc2c(c1S(=O)(=O)Cl)ccnc2Cl
• Canonical SMILES: Clc1nccc2c1cccc2S(=O)(=O)Cl
• InChI: InChI=1S/C9H5Cl2NO2S/c10-9-7-2-1-3-8(15(11,13)14)6(7)4-5-12-9/h1-5H
• InChIKey: LAFGPNHTRJDGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroisoquinoline-5-sulfonyl chloride
• IUPAC Traditional name: 1-chloroisoquinoline-5-sulfonyl chloride
• Synonyms: 1-Chloroisoquinoline-5-sulfonyl Chloride; 1-Chloro-5-isoquinolinesulfonyl Chloride

Database IDs

• CAS Number: 141519-77-9
• PubChem SID: 162258497
• PubChem CID: 21979781

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5155742
• LogD (pH = 7.4): 2.515575
• Log P: 2.515575
• Molar Refractivity: 60.4116 cm^3
• Polarizability: 24.942642 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White Solid