4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid

• ChemBase ID: 798137
• Molecular Formular: C16H13NO7S2
• Molecular Mass: 395.40692
• Monoisotopic Mass: 395.01334376
• SMILES: c1cc2c(cc1Nc1cc(ccc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)O
• Canonical SMILES: Oc1cc(cc2c1cc(cc2)Nc1cccc(c1)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)
• InChIKey: LSDXXYNYKPLONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid
• IUPAC Traditional name: 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid
• Synonyms: 4-hydroxy-6-(3-sulphoanilino)Naphthalene-2-sulphonic acid

Database IDs

• CAS Number: 25251-42-7

CALCULATED PROPERTIES

• Acid pKa: -3.0168881
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.292252
• LogD (pH = 7.4): -2.3198006
• Log P: -1.0961775
• Molar Refractivity: 94.2203 cm^3
• Polarizability: 38.388794 Å^3
• Polar Surface Area: 141.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%