ammonium 8-(phenylamino)naphthalene-1-sulfonate

• ChemBase ID: 288423
• Molecular Formular: C16H16N2O3S
• Molecular Mass: 316.37484
• Monoisotopic Mass: 316.08816338
• SMILES: O=S(=O)(c1c2c(Nc3ccccc3)cccc2ccc1)[O-].[NH4+]
• Canonical SMILES: [O-]S(=O)(=O)c1cccc2c1c(ccc2)Nc1ccccc1.[NH4+]
• InChI: InChI=1S/C16H13NO3S.H3N/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);1H3
• InChIKey: IPBNQYLKHUNLQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 8-(phenylamino)naphthalene-1-sulfonate
• IUPAC Traditional name: ammonium 8-(phenylamino)naphthalene-1-sulfonate
• Synonyms: Ammonium 8-(phenylamino)naphthalene-1-sulfonate

Database IDs

• CAS Number: 28836-03-5
• MDL Number: MFCD00012560
• PubChem SID: 180673954
• PubChem CID: 120066

CALCULATED PROPERTIES

• Acid pKa: -2.0288842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2071737
• LogD (pH = 7.4): 1.2071565
• Log P: 2.1060174
• Molar Refractivity: 80.4952 cm^3
• Polarizability: 33.049885 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%