8-chloroisoquinoline-5-sulfonic acid

• ChemBase ID: 164361
• Molecular Formular: C9H6ClNO3S
• Molecular Mass: 243.66684
• Monoisotopic Mass: 242.97569174
• SMILES: c1cc(c2c(c1S(=O)(=O)O)ccnc2)Cl
• Canonical SMILES: Clc1ccc(c2c1cncc2)S(=O)(=O)O
• InChI: InChI=1S/C9H6ClNO3S/c10-8-1-2-9(15(12,13)14)6-3-4-11-5-7(6)8/h1-5H,(H,12,13,14)
• InChIKey: LNDJWBVKJWGPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloroisoquinoline-5-sulfonic acid
• IUPAC Traditional name: 8-chloroisoquinoline-5-sulfonic acid
• Synonyms: 8-Chloro-5-isoquinoline Sulfonic Acid; 8-Chloro-5-isoquinolinesulfonic Acid

Database IDs

• PubChem SID: 162258496
• PubChem CID: 71314750

CALCULATED PROPERTIES

• Acid pKa: -3.591403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8432737
• LogD (pH = 7.4): -0.84635735
• Log P: -0.63014865
• Molar Refractivity: 55.7786 cm^3
• Polarizability: 23.437786 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true