potassium 4-aminophenyl sulfate

• ChemBase ID: 176841
• Molecular Formular: C6H6KNO4S
• Molecular Mass: 227.27944
• Monoisotopic Mass: 226.96546036
• SMILES: c1cc(ccc1OS(=O)(=O)[O-])N.[K+]
• Canonical SMILES: Nc1ccc(cc1)OS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C6H7NO4S.K/c7-5-1-3-6(4-2-5)11-12(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1
• InChIKey: LIYRGUNGMFJTRE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-aminophenyl sulfate
• IUPAC Traditional name: potassium 4-aminophenyl sulfate
• Synonyms: p-Amino-phenol Hydrogen Sulfate Potassium Salt; Potassium p-Aminophenyl Sulphate

Database IDs

• CAS Number: 37763-28-3
• PubChem SID: 164232751
• PubChem CID: 5100831

CALCULATED PROPERTIES

• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: -2.924249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5371811
• LogD (pH = 7.4): -2.0001338
• Log P: 0.14349723
• Molar Refractivity: 41.6094 cm^3
• Polarizability: 16.78112 Å^3

PROPERTIES

Physical Property

• Solubility: 80% Solution Hot Ethanol; Water
• Apperance: Tan Solid
• Melting Point: 220-224°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer