potassium 4-[(6-methoxy-2-methylquinolin-8-yl)sulfamoyl]benzoate

• ChemBase ID: 155603
• Molecular Formular: C18H15KN2O5S
• Molecular Mass: 410.4854
• Monoisotopic Mass: 410.03387427
• SMILES: Cc1ccc2cc(cc(c2n1)NS(=O)(=O)c1ccc(cc1)C(=O)[O-])OC.[K+]
• Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc(cc2)C(=O)[O-])c2c(c1)ccc(n2)C.[K+]
• InChI: InChI=1S/C18H16N2O5S.K/c1-11-3-4-13-9-14(25-2)10-16(17(13)19-11)20-26(23,24)15-7-5-12(6-8-15)18(21)22;/h3-10,20H,1-2H3,(H,21,22);/q;+1/p-1
• InChIKey: YNGNXRJCOYOGHQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-[(6-methoxy-2-methylquinolin-8-yl)sulfamoyl]benzoate
• IUPAC Traditional name: potassium 4-[(6-methoxy-2-methylquinolin-8-yl)sulfamoyl]benzoate
• Synonyms: TFLZn potassium salt

Database IDs

• CAS Number: 191674-11-0(freeacid)
• MDL Number: MFCD00270910
• PubChem SID: 24900144; 162249741
• PubChem CID: 44594139

CALCULATED PROPERTIES

• Acid pKa: 3.468022
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2639451
• LogD (pH = 7.4): -1.5045438
• Log P: 1.165678
• Molar Refractivity: 105.9595 cm^3
• Polarizability: 38.332676 Å^3
• Polar Surface Area: 108.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: tan

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (TLC)
• Empirical Formula (Hill Notation): C18H15KN2O5S

DETAILS

Sigma Aldrich - T3445

Analysis Note
The TFLZn-Zn complex is fluorescent, with an excitation at 380 nm and emission at 510 nm.
Biochem/physiol Actions
May be used to measure intracellular Zn++ levels
Caution
Protect from light