4-hydroxy-6-(phenylamino)naphthalene-2-sulfonic acid

• ChemBase ID: 798094
• Molecular Formular: C16H13NO4S
• Molecular Mass: 315.34372
• Monoisotopic Mass: 315.0565289
• SMILES: c1(cc2c(cc1)cc(cc2O)S(=O)(=O)O)Nc1ccccc1
• Canonical SMILES: Oc1cc(cc2c1cc(cc2)Nc1ccccc1)S(=O)(=O)O
• InChI: InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)8-11-6-7-13(9-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)
• InChIKey: QEAYLNJEDDOYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-(phenylamino)naphthalene-2-sulfonic acid
• IUPAC Traditional name: 4-hydroxy-6-(phenylamino)naphthalene-2-sulfonic acid
• Synonyms: 7-anilino-1-naphthol-3-sulfonic acid

Database IDs

• CAS Number: 119-19-7

CALCULATED PROPERTIES

• Acid pKa: -2.0067968
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9032527
• LogD (pH = 7.4): 0.87569207
• Log P: 1.694289
• Molar Refractivity: 83.5978 cm^3
• Polarizability: 33.734547 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%