2,3-dinonylnaphthalene-1-sulfonic acid

• ChemBase ID: 127108
• Molecular Formular: C28H44O3S
• Molecular Mass: 460.71216
• Monoisotopic Mass: 460.30111627
• SMILES: O=S(=O)(O)c1c2ccccc2cc(c1CCCCCCCCC)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCc1cc2ccccc2c(c1CCCCCCCCC)S(=O)(=O)O
• InChI: InChI=1S/C28H44O3S/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31)
• InChIKey: WDNQRCVBPNOTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dinonylnaphthalene-1-sulfonic acid
• IUPAC Traditional name: dinonylnaphthylsulfonic acid
• Synonyms: Dinonylnaphthylsulfonic acid

Database IDs

• CAS Number: 25322-17-2
• PubChem SID: 162221431
• PubChem CID: 93829
• Chemspider ID: 84691
• Wikipedia Title: Dinonylnaphthylsulfonic_acid

CALCULATED PROPERTIES

• Acid pKa: -1.2178193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.9071918
• LogD (pH = 7.4): 7.907172
• Log P: 10.28357
• Molar Refractivity: 136.8291 cm^3
• Polarizability: 55.44782 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 259.5°C
• Boiling Point: 600.4°C