4,5-diaminonaphthalene-1-sulfonic acid

• ChemBase ID: 121930
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: S(=O)(=O)(c1c2c(c(cc1)N)c(N)ccc2)O
• Canonical SMILES: Nc1ccc(c2c1c(N)ccc2)S(=O)(=O)O
• InChI: InChI=1S/C10H10N2O3S/c11-7-3-1-2-6-9(16(13,14)15)5-4-8(12)10(6)7/h1-5H,11-12H2,(H,13,14,15)
• InChIKey: DKIDDWUQCDKOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diaminonaphthalene-1-sulfonic acid
• IUPAC Traditional name: 4,5-diaminonaphthalene-1-sulfonic acid
• Synonyms: 4,5-diaminonaphthalene-1-sulfonic acid

Database IDs

• PubChem SID: 162216283
• PubChem CID: 1893117

CALCULATED PROPERTIES

• Acid pKa: -2.9598634
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3163207
• LogD (pH = 7.4): -1.8755441
• Log P: 0.18016125
• Molar Refractivity: 62.5315 cm^3
• Polarizability: 24.687931 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true