sodium 6-hydroxynaphthalene-2-sulfonate

• ChemBase ID: 69378
• Molecular Formular: C10H7NaO4S
• Molecular Mass: 246.21495
• Monoisotopic Mass: 245.99627399
• SMILES: [Na+].c1c(ccc2cc(ccc12)O)S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C10H8O4S.Na/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9;/h1-6,11H,(H,12,13,14);/q;+1/p-1
• InChIKey: ZPWQALCOMQRMRK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6-hydroxynaphthalene-2-sulfonate
• IUPAC Traditional name: sodium 6-hydroxynaphthalene-2-sulfonate
• Synonyms: sodium 6-hydroxynaphthalene-2-sulphonate; Sodium 6-hydroxynaphthalene-2-sulfonate

Database IDs

• CAS Number: 135-76-2
• MDL Number: MFCD00070488
• PubChem SID: 162035104
• PubChem CID: 23667648

CALCULATED PROPERTIES

• Acid pKa: -2.038457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53635466
• LogD (pH = 7.4): -0.53814214
• Log P: 1.8400639
• Molar Refractivity: 53.9899 cm^3
• Polarizability: 22.918016 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%