8-(phenylamino)naphthalene-1-sulfonic acid magnesium dihydride

• ChemBase ID: 798117
• Molecular Formular: C16H13MgNO3S
• Molecular Mass: 323.64932
• Monoisotopic Mass: 323.04665598
• SMILES: [Mg].c1c(c2c(cc1)cccc2S(=O)(=O)O)Nc1ccccc1
• Canonical SMILES: OS(=O)(=O)c1cccc2c1c(ccc2)Nc1ccccc1.[Mg]
• InChI: InChI=1S/C16H13NO3S.Mg/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;/h1-11,17H,(H,18,19,20)
• InChIKey: SYSDOWAKFMNQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(phenylamino)naphthalene-1-sulfonic acid magnesium dihydride
• IUPAC Traditional name: phenyl-peri acid magnesium dihydride
• Synonyms: 8-anilino-1-Naphthalenesulfonic acid magnesium salt

Database IDs

• CAS Number: 18108-68-4

CALCULATED PROPERTIES

• Acid pKa: -2.0288842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2071737
• LogD (pH = 7.4): 1.2071565
• Log P: 2.1060174
• Molar Refractivity: 81.6169 cm^3
• Polarizability: 33.139984 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%