8-chloroisoquinoline-5-sulfonyl chloride

• ChemBase ID: 164363
• Molecular Formular: C9H5Cl2NO2S
• Molecular Mass: 262.1125
• Monoisotopic Mass: 260.94180477
• SMILES: c1cc(c2c(c1S(=O)(=O)Cl)ccnc2)Cl
• Canonical SMILES: Clc1ccc(c2c1cncc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5Cl2NO2S/c10-8-1-2-9(15(11,13)14)6-3-4-12-5-7(6)8/h1-5H
• InChIKey: GSPFRFWBDZCXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloroisoquinoline-5-sulfonyl chloride
• IUPAC Traditional name: 8-chloroisoquinoline-5-sulfonyl chloride
• Synonyms: 8-Chloroisoquinoline-5-sulfonyl Chloride; 8-Chloro-5-isoquinolinesulfonyl Chloride

Database IDs

• PubChem SID: 162258498
• PubChem CID: 71314751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2948115
• LogD (pH = 7.4): 2.2953904
• Log P: 2.2953978
• Molar Refractivity: 59.3503 cm^3
• Polarizability: 24.886835 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true