1-aminonaphthalene-2-sulfonic acid

• ChemBase ID: 111922
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: Nc1c(ccc2c1cccc2)S(=O)(=O)O
• Canonical SMILES: Nc1c2ccccc2ccc1S(=O)(=O)O
• InChI: InChI=1S/C10H9NO3S/c11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h1-6H,11H2,(H,12,13,14)
• InChIKey: ONZWNZGVZFLMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminonaphthalene-2-sulfonic acid
• IUPAC Traditional name: 1-aminonaphthalene-2-sulfonic acid
• Synonyms: o-NAPHTHIONIC ACID

Database IDs

• CAS Number: 81-06-1
• PubChem SID: 162096668
• PubChem CID: 6667

CALCULATED PROPERTIES

• Acid pKa: -3.1834648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0407559
• LogD (pH = 7.4): -1.0614253
• Log P: 1.0892385
• Molar Refractivity: 57.8311 cm^3
• Polarizability: 23.540152 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221719

MP Biomedicals Rare Chemical collection