4-methylisoquinoline-5-sulfonyl chloride

• ChemBase ID: 164662
• Molecular Formular: C10H8ClNO2S
• Molecular Mass: 241.69402
• Monoisotopic Mass: 240.99642718
• SMILES: c12c(cncc1C)cccc2S(=O)(=O)Cl
• Canonical SMILES: Cc1cncc2c1c(ccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H8ClNO2S/c1-7-5-12-6-8-3-2-4-9(10(7)8)15(11,13)14/h2-6H,1H3
• InChIKey: JHXVHTVZWRBEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylisoquinoline-5-sulfonyl chloride
• IUPAC Traditional name: 4-methylisoquinoline-5-sulfonyl chloride
• Synonyms: 4-Methyl-5-isoquinolinesulfonyl Chloride; 5-Chlorosulfonyl-4-methylisoquinoline

Database IDs

• CAS Number: 194032-16-1
• PubChem SID: 162258797
• PubChem CID: 15487110

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1972125
• LogD (pH = 7.4): 2.2046783
• Log P: 2.2047746
• Molar Refractivity: 59.5867 cm^3
• Polarizability: 24.72357 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Light Yellow to Tan Solid
• Melting Point: 113-118°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere