potassium 4-acetylphenyl sulfate

• ChemBase ID: 130653
• Molecular Formular: C8H7KO5S
• Molecular Mass: 254.30148
• Monoisotopic Mass: 253.965126
• SMILES: CC(=O)c1ccc(cc1)OS(=O)(=O)[O-].[K+]
• Canonical SMILES: CC(=O)c1ccc(cc1)OS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C8H8O5S.K/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12;/h2-5H,1H3,(H,10,11,12);/q;+1/p-1
• InChIKey: ROAAZPXPHLVGPY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-acetylphenyl sulfate
• IUPAC Traditional name: potassium 4-acetylphenyl sulfate
• Synonyms: 4-Acetylphenyl sulfate potassium salt; 4-乙酰苯基硫酸盐 钾盐

Database IDs

• CAS Number: 38533-41-4
• EC Number: 253-988-2
• MDL Number: MFCD00056172
• PubChem SID: 162224931; 24890931
• PubChem CID: 23679874

CALCULATED PROPERTIES

• Acid pKa: -2.323614
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6243826
• LogD (pH = 7.4): -1.6243842
• Log P: 0.75201464
• Molar Refractivity: 47.3118 cm^3
• Polarizability: 19.38013 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

Sigma Aldrich - A5013

Substrates
大鼠芳香基硫酸酯酶 C 的特异性底物。