sodium 8-chloronaphthalene-1-sulfonate

• ChemBase ID: 79300
• Molecular Formular: C10H6ClNaO3S
• Molecular Mass: 264.66061
• Monoisotopic Mass: 263.96238701
• SMILES: S(=O)(=O)(c1cccc2cccc(c12)Cl)[O-].[Na+]
• Canonical SMILES: Clc1cccc2c1c(ccc2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C10H7ClO3S.Na/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14;/h1-6H,(H,12,13,14);/q;+1/p-1
• InChIKey: NTOJSIQQSYDLML-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 8-chloronaphthalene-1-sulfonate
• IUPAC Traditional name: sodium 8-chloronaphthalene-1-sulfonate
• Synonyms: sodium 8-chloronaphthalene-1-sulphonate

Database IDs

• CAS Number: 5439-85-0
• MDL Number: MFCD00067860
• PubChem SID: 162044063
• PubChem CID: 23667431

CALCULATED PROPERTIES

• Acid pKa: -2.2937648
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37127683
• LogD (pH = 7.4): 0.3712752
• Log P: 2.747674
• Molar Refractivity: 56.8138 cm^3
• Polarizability: 24.19959 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true