1-chloroisoquinoline-5-sulfonic acid

• ChemBase ID: 164360
• Molecular Formular: C9H6ClNO3S
• Molecular Mass: 243.66684
• Monoisotopic Mass: 242.97569174
• SMILES: c1ccc2c(c1S(=O)(=O)O)ccnc2Cl
• Canonical SMILES: Clc1nccc2c1cccc2S(=O)(=O)O
• InChI: InChI=1S/C9H6ClNO3S/c10-9-7-2-1-3-8(15(12,13)14)6(7)4-5-11-9/h1-5H,(H,12,13,14)
• InChIKey: FGQPVNODELDKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroisoquinoline-5-sulfonic acid
• IUPAC Traditional name: 1-chloroisoquinoline-5-sulfonic acid
• Synonyms: 1-Chloro-5-isoquinoline Sulfonic Acid; 1-Chloro-5-isoquinolinesulfonic Acid

Database IDs

• CAS Number: 105627-80-3
• PubChem SID: 162258495
• PubChem CID: 13730020

CALCULATED PROPERTIES

• Acid pKa: -3.5423727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62622184
• LogD (pH = 7.4): -0.6262201
• Log P: -0.7578155
• Molar Refractivity: 56.8399 cm^3
• Polarizability: 23.493639 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Brown Solid
• Melting Point: 278-290°C

Safety Information

• Storage Condition: -20°C Freezer