sodium 4-aminonaphthalene-1-sulfonate

• ChemBase ID: 108980
• Molecular Formular: C10H8NNaO3S
• Molecular Mass: 245.23019
• Monoisotopic Mass: 245.0122584
• SMILES: [Na+].Nc1ccc(c2ccccc12)S(=O)(=O)[O-]
• Canonical SMILES: Nc1ccc(c2c1cccc2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C10H9NO3S.Na/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;/h1-6H,11H2,(H,12,13,14);/q;+1/p-1
• InChIKey: JWSRMCCRAJUMLX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-aminonaphthalene-1-sulfonate
• IUPAC Traditional name: potassium 4-aminonaphthalene-1-sulfonate; sodium 4-aminonaphthalene-1-sulfonate
• Synonyms: p-NAPHTHIONIC ACID SODIUM SALT TECHNICAL GRADE; sodium 4-amino-1-Naphthalenesulfonate

Database IDs

• CAS Number: 130-13-2
• EC Number: 204-975-5
• PubChem SID: 162094721
• PubChem CID: 23665720

CALCULATED PROPERTIES

• Acid pKa: -2.8089075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.976796
• LogD (pH = 7.4): -1.0605148
• Log P: 1.0918193
• Molar Refractivity: 56.7094 cm^3
• Polarizability: 23.44921 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05209430

MP Biomedicals Rare Chemical collection