sodium 8-(phenylamino)naphthalene-1-sulfonate

• ChemBase ID: 108868
• Molecular Formular: C16H12NNaO3S
• Molecular Mass: 321.32615
• Monoisotopic Mass: 321.04355853
• SMILES: c1ccc(cc1)Nc1cccc2c1c(ccc2)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1cccc2c1c(ccc2)Nc1ccccc1.[Na+]
• InChI: InChI=1S/C16H13NO3S.Na/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);/q;+1/p-1
• InChIKey: VUSNMYYVKMGHEH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 8-(phenylamino)naphthalene-1-sulfonate
• IUPAC Traditional name: potassium 8-(phenylamino)naphthalene-1-sulfonate
• Synonyms: 8-ANILINO-1-NAPHTHALENESULFONIC ACID SODIUM SALT

Database IDs

• CAS Number: 1445-19-8
• EC Number: 215-890-8
• PubChem SID: 162095621
• PubChem CID: 23670839

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

DETAILS

MP Biomedicals - 05209041

MP Biomedicals Rare Chemical collection