8-amino-4-hydroxynaphthalene-2-sulfonic acid

• ChemBase ID: 109535
• Molecular Formular: C10H9NO4S
• Molecular Mass: 239.24776
• Monoisotopic Mass: 239.02522877
• SMILES: Nc1cccc2c1cc(cc2O)S(=O)(=O)O
• Canonical SMILES: Nc1cccc2c1cc(cc2O)S(=O)(=O)O
• InChI: InChI=1S/C10H9NO4S/c11-9-3-1-2-7-8(9)4-6(5-10(7)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
• InChIKey: GGZZISOUXJHYOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-4-hydroxynaphthalene-2-sulfonic acid
• IUPAC Traditional name: 8-amino-4-hydroxynaphthalene-2-sulfonic acid
• Synonyms: 1-AMINO-5-NAPHTHOL-7-SULFONIC ACID

Database IDs

• CAS Number: 489-78-1
• EC Number: 207-700-7
• PubChem SID: 162095172
• PubChem CID: 68106

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0393026
• LogD (pH = 7.4): -1.3863264
• Log P: 0.78779614
• Molar Refractivity: 59.812 cm^3
• Polarizability: 24.164894 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: -2.160558

DETAILS

MP Biomedicals - 05211488

MP Biomedicals Rare Chemical collection