1-chloroisoquinoline-7-sulfonyl chloride

• ChemBase ID: 244821
• Molecular Formular: C9H5Cl2NO2S
• Molecular Mass: 262.1125
• Monoisotopic Mass: 260.94180477
• SMILES: S(=O)(=O)(c1cc2c(nccc2cc1)Cl)Cl
• Canonical SMILES: Clc1nccc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5Cl2NO2S/c10-9-8-5-7(15(11,13)14)2-1-6(8)3-4-12-9/h1-5H
• InChIKey: LCCARSJRZMDFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroisoquinoline-7-sulfonyl chloride
• IUPAC Traditional name: 1-chloroisoquinoline-7-sulfonyl chloride
• Synonyms: 1-chloroisoquinoline-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD13192019
• PubChem SID: 164300731
• PubChem CID: 16658293

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5155652
• LogD (pH = 7.4): 2.515575
• Log P: 2.515575
• Molar Refractivity: 60.4116 cm^3
• Polarizability: 24.938318 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.644

Product Information

• Purity: 95%