4-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]benzoic acid

• ChemBase ID: 798182
• Molecular Formular: C17H13NO6S
• Molecular Mass: 359.35322
• Monoisotopic Mass: 359.04635814
• SMILES: c1cc2c(cc1Nc1ccc(cc1)C(=O)O)c(cc(c2)S(=O)(=O)O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Nc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O
• InChI: InChI=1S/C17H13NO6S/c19-16-9-14(25(22,23)24)7-11-3-6-13(8-15(11)16)18-12-4-1-10(2-5-12)17(20)21/h1-9,18-19H,(H,20,21)(H,22,23,24)
• InChIKey: DRPVWDDGKRHPKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]benzoic acid
• IUPAC Traditional name: 4-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]benzoic acid
• Synonyms: 6-(4-carboxyanilino)-4-hydroxy-2-Naphthalenesulfonic acid

Database IDs

• CAS Number: 5855-84-5

CALCULATED PROPERTIES

• Acid pKa: -2.1151986
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.3470486
• LogD (pH = 7.4): -2.152096
• Log P: 1.0956044
• Molar Refractivity: 90.854 cm^3
• Polarizability: 36.092957 Å^3
• Polar Surface Area: 123.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%