4-chloro-1-oxo-1,2-dihydroisoquinoline-7-sulfonyl chloride

• ChemBase ID: 164324
• Molecular Formular: C9H5Cl2NO3S
• Molecular Mass: 278.1119
• Monoisotopic Mass: 276.93671939
• SMILES: c1cc(cc2c1c(c[nH]c2=O)Cl)S(=O)(=O)Cl
• Canonical SMILES: O=c1[nH]cc(c2c1cc(cc2)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C9H5Cl2NO3S/c10-8-4-12-9(13)7-3-5(16(11,14)15)1-2-6(7)8/h1-4H,(H,12,13)
• InChIKey: BKJUCAQGGKWKRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-oxo-1,2-dihydroisoquinoline-7-sulfonyl chloride
• IUPAC Traditional name: 4-chloro-1-oxo-2H-isoquinoline-7-sulfonyl chloride
• Synonyms: 4-Chloro-1,2-dihydro-1-oxo-7-isoquinolinesulfonyl Chloride; 4-Chloro-1-hydroxy-7-isoquinolinesulfonyl Chloride

Database IDs

• CAS Number: 223671-81-6
• PubChem SID: 162258459
• PubChem CID: 16658351

CALCULATED PROPERTIES

• Acid pKa: 11.580717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4245955
• LogD (pH = 7.4): 1.4245704
• Log P: 1.4245958
• Molar Refractivity: 62.3462 cm^3
• Polarizability: 24.00547 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White to Light Grey Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere