1-hydroxynaphthalene-2-sulfonic acid

• ChemBase ID: 109029
• Molecular Formular: C10H8O4S
• Molecular Mass: 224.23312
• Monoisotopic Mass: 224.01432974
• SMILES: Oc1c(ccc2c1cccc2)S(=O)(=O)O
• Canonical SMILES: Oc1c2ccccc2ccc1S(=O)(=O)O
• InChI: InChI=1S/C10H8O4S/c11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h1-6,11H,(H,12,13,14)
• InChIKey: PWJNDVAKQLOWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxynaphthalene-2-sulfonic acid
• IUPAC Traditional name: 1-hydroxynaphthalene-2-sulfonic acid
• Synonyms: 1-NAPHTHOL-2-SULFONIC ACID SODIUM SALT

Database IDs

• CAS Number: 567-18-0
• PubChem SID: 162094729
• PubChem CID: 11277

CALCULATED PROPERTIES

• Acid pKa: -2.0122416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.113667615
• LogD (pH = 7.4): 0.11360783
• Log P: 2.490064
• Molar Refractivity: 55.1116 cm^3
• Polarizability: 23.016882 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209585

MP Biomedicals Rare Chemical collection