hydrogen 4-aminophenyl sulfate

• ChemBase ID: 797137
• Molecular Formular: C6H6NO4S-
• Molecular Mass: 188.18114
• Monoisotopic Mass: 188.00175368
• SMILES: S(=O)(=O)(Oc1ccc(cc1)N)[O-]
• Canonical SMILES: Nc1ccc(cc1)OS(=O)(=O)[O-]
• InChI: InChI=1S/C6H7NO4S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1
• InChIKey: DJEGXIBXYHERSU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 4-aminophenyl sulfate
• IUPAC Traditional name: hydrogen 4-aminophenyl sulfate
• Synonyms: 4-AMinophenyl hydrogen sulfate

Database IDs

• CAS Number: 63084-98-0

CALCULATED PROPERTIES

• 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
• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%