4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid

• ChemBase ID: 798661
• Molecular Formular: C20H15NO8S2
• Molecular Mass: 461.465
• Monoisotopic Mass: 461.02390845
• SMILES: N(c1cc2c(cc1)c(cc(c2)S(=O)(=O)O)O)c1cc2c(cc1)c(cc(c2)S(=O)(=O)O)O
• Canonical SMILES: Oc1cc(cc2c1ccc(c2)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C20H15NO8S2/c22-19-9-15(30(24,25)26)7-11-5-13(1-3-17(11)19)21-14-2-4-18-12(6-14)8-16(10-20(18)23)31(27,28)29/h1-10,21-23H,(H,24,25,26)(H,27,28,29)
• InChIKey: BQVLLTHCZQAJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid
• IUPAC Traditional name: 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid
• Synonyms: 7,7'-iminobis(4-hydroxy-2-Naphthalenesulfonic acid)

Database IDs

• CAS Number: 31842

CALCULATED PROPERTIES

• Acid pKa: -2.1444385
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.6063505
• LogD (pH = 7.4): -1.6359094
• Log P: 0.016508395
• Molar Refractivity: 112.6514 cm^3
• Polarizability: 46.449345 Å^3
• Polar Surface Area: 161.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%