potassium 1-hydroxy-4-{2-[4-(2-hydroxyethanesulfonyl)phenyl]diazen-1-yl}naphthalene-2-sulfonate

• ChemBase ID: 157670
• Molecular Formular: C18H15KN2O7S2
• Molecular Mass: 474.5492
• Monoisotopic Mass: 473.99577451
• SMILES: c1ccc2c(c1)c(cc(c2O)S(=O)(=O)O[K])/N=N/c1ccc(cc1)S(=O)(=O)CCO
• Canonical SMILES: OCCS(=O)(=O)c1ccc(cc1)/N=N/c1cc(c(c2c1cccc2)O)S(=O)(=O)O[K]
• InChI: InChI=1S/C18H16N2O7S2.K/c21-9-10-28(23,24)13-7-5-12(6-8-13)19-20-16-11-17(29(25,26)27)18(22)15-4-2-1-3-14(15)16;/h1-8,11,21-22H,9-10H2,(H,25,26,27);/q;+1/p-1
• InChIKey: FEQBTLSWGJASRO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-hydroxy-4-{2-[4-(2-hydroxyethanesulfonyl)phenyl]diazen-1-yl}naphthalene-2-sulfonate
• IUPAC Traditional name: potassium 1-hydroxy-4-{2-[4-(2-hydroxyethanesulfonyl)phenyl]diazen-1-yl}naphthalene-2-sulfonate
• Synonyms: GJM-541; 1-Hydroxy-4-[4-(2-hydroxyethylsulfonyl)phenylazo]naphthalene-2-sulfonic acid potassium salt; Chromoionophore XVII; 1-羟基-4-[4-(2-羟乙基磺酰基)苯基偶氮]萘-2-磺酸 钾盐; 生色离子载体 XVII

Database IDs

• CAS Number: 156122-91-7
• MDL Number: MFCD07370100
• PubChem SID: 24851800; 162251807
• PubChem CID: 71312585

CALCULATED PROPERTIES

• Acid pKa: 7.487971
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.6742694
• LogD (pH = 7.4): 3.420357
• Log P: 3.6787
• Molar Refractivity: 108.0155 cm^3
• Polarizability: 45.24627 Å^3
• Polar Surface Area: 142.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C18H15KN2O7S2

DETAILS

Sigma Aldrich - 19684

Application
pH indicator can be covalently linked to a cellulose support.1 Model compound for pH and cation indicator dyes that can be covalently linked to cellulose.2
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH