isoquinoline-5-sulfonamide

• ChemBase ID: 270051
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: S(=O)(=O)(c1c2c(cncc2)ccc1)N
• Canonical SMILES: NS(=O)(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C9H8N2O2S/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H2,10,12,13)
• InChIKey: BFIWZEKPARJYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-5-sulfonamide
• IUPAC Traditional name: isoquinoline-5-sulfonamide
• Synonyms: isoquinoline-5-sulfonamide

Database IDs

• MDL Number: MFCD11650656
• PubChem SID: 164325961
• PubChem CID: 9837177

CALCULATED PROPERTIES

• Acid pKa: 10.09088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34772396
• LogD (pH = 7.4): 0.35025543
• Log P: 0.35108092
• Molar Refractivity: 52.5092 cm^3
• Polarizability: 22.210695 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 0.655

Product Information

• Purity: 95%