4-hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid

• ChemBase ID: 798095
• Molecular Formular: C16H13NO4S
• Molecular Mass: 315.34372
• Monoisotopic Mass: 315.0565289
• SMILES: c1(cc2c(cc1)c(cc(c2)S(=O)(=O)O)O)Nc1ccccc1
• Canonical SMILES: Oc1cc(cc2c1ccc(c2)Nc1ccccc1)S(=O)(=O)O
• InChI: InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)
• InChIKey: YGNDWDUEMICDLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid
• IUPAC Traditional name: 4-hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid
• Synonyms: 7-anilino-4-hydroxy-2-Naphthalenesulfonic acid

Database IDs

• CAS Number: 119-40-4

CALCULATED PROPERTIES

• Acid pKa: -1.8590736
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9034299
• LogD (pH = 7.4): 0.8886335
• Log P: 1.7184767
• Molar Refractivity: 83.5978 cm^3
• Polarizability: 33.734505 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%