1,3-dichloroisoquinoline-7-sulfonyl chloride

• ChemBase ID: 280281
• Molecular Formular: C9H4Cl3NO2S
• Molecular Mass: 296.55756
• Monoisotopic Mass: 294.90283241
• SMILES: S(=O)(=O)(c1cc2c(nc(cc2cc1)Cl)Cl)Cl
• Canonical SMILES: Clc1cc2ccc(cc2c(n1)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C9H4Cl3NO2S/c10-8-3-5-1-2-6(16(12,14)15)4-7(5)9(11)13-8/h1-4H
• InChIKey: ITORBCGERYBPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloroisoquinoline-7-sulfonyl chloride
• IUPAC Traditional name: 1,3-dichloroisoquinoline-7-sulfonyl chloride
• Synonyms: 1,3-dichloroisoquinoline-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD09702301
• PubChem SID: 180665812
• PubChem CID: 16228941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3397968
• LogD (pH = 7.4): 3.3397968
• Log P: 3.3397968
• Molar Refractivity: 66.2777 cm^3
• Polarizability: 26.938662 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.386

Product Information

• Purity: 95%