3-(quinoline-8-sulfonyl)propanoic acid

• ChemBase ID: 13289
• Molecular Formular: C12H11NO4S
• Molecular Mass: 265.28504
• Monoisotopic Mass: 265.04087884
• SMILES: c1cc(c2c(c1)cccn2)S(=O)(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C12H11NO4S/c14-11(15)6-8-18(16,17)10-5-1-3-9-4-2-7-13-12(9)10/h1-5,7H,6,8H2,(H,14,15)
• InChIKey: ZUYFSGCCMSGAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinoline-8-sulfonyl)propanoic acid
• IUPAC Traditional name: 3-(quinoline-8-sulfonyl)propanoic acid
• Synonyms: 3-(Quinoline-8-sulfonyl)-propionic acid

Database IDs

• MDL Number: MFCD03448765
• PubChem SID: 160976596
• PubChem CID: 893413

CALCULATED PROPERTIES

• Acid pKa: 3.5697668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0865116
• LogD (pH = 7.4): -2.5150933
• Log P: 0.8383943
• Molar Refractivity: 64.6839 cm^3
• Polarizability: 27.135075 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false