5-sulfamoylisoquinoline-1-carboxylic acid

• ChemBase ID: 243893
• Molecular Formular: C10H8N2O4S
• Molecular Mass: 252.24652
• Monoisotopic Mass: 252.02047775
• SMILES: S(=O)(=O)(c1c2c(c(C(=O)O)ncc2)ccc1)N
• Canonical SMILES: OC(=O)c1nccc2c1cccc2S(=O)(=O)N
• InChI: InChI=1S/C10H8N2O4S/c11-17(15,16)8-3-1-2-7-6(8)4-5-12-9(7)10(13)14/h1-5H,(H,13,14)(H2,11,15,16)
• InChIKey: OVGSSIJBRCXYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfamoylisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 5-sulfamoylisoquinoline-1-carboxylic acid
• Synonyms: 5-sulfamoylisoquinoline-1-carboxylic acid

Database IDs

• MDL Number: MFCD23143995
• PubChem SID: 164299803
• PubChem CID: 71757370

CALCULATED PROPERTIES

• Acid pKa: 0.66590023
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6412433
• LogD (pH = 7.4): -2.989107
• Log P: -0.41351223
• Molar Refractivity: 59.3934 cm^3
• Polarizability: 24.598232 Å^3
• Polar Surface Area: 110.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%