7-aminonaphthalene-1,3,6-trisulfonic acid

• ChemBase ID: 798092
• Molecular Formular: C10H9NO9S3
• Molecular Mass: 383.37476
• Monoisotopic Mass: 382.94394387
• SMILES: c1(cc2c(cc1S(=O)(=O)O)cc(cc2S(=O)(=O)O)S(=O)(=O)O)N
• Canonical SMILES: Nc1cc2c(cc1S(=O)(=O)O)cc(cc2S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C10H9NO9S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
• InChIKey: GFPQSWFFPRQEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-aminonaphthalene-1,3,6-trisulfonic acid
• IUPAC Traditional name: 7-aminonaphthalene-1,3,6-trisulfonic acid
• Synonyms: 7-amino-1,3,6-Naphthalenetrisulfonic acid

Database IDs

• CAS Number: 118-03-6

CALCULATED PROPERTIES

• Acid pKa: -4.246985
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -7.4426403
• LogD (pH = 7.4): -7.452552
• Log P: -4.9003186
• Molar Refractivity: 79.0761 cm^3
• Polarizability: 33.064632 Å^3
• Polar Surface Area: 189.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%