sodium 3-dodecylbenzene-1-sulfonate

• ChemBase ID: 129520
• Molecular Formular: C18H29NaO3S
• Molecular Mass: 348.47583
• Monoisotopic Mass: 348.17351007
• SMILES: CCCCCCCCCCCCc1cc(ccc1)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCCCCCCCc1cccc(c1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21;/h12,14-16H,2-11,13H2,1H3,(H,19,20,21);/q;+1/p-1
• InChIKey: VQOIVBPFDDLTSX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-dodecylbenzene-1-sulfonate
• IUPAC Traditional name: sodium 3-dodecylbenzenesulfonate
• Synonyms: dodecylbenzenesulfonic acid, sodium salt; LAS; linear alkylbenzene sulfonate; Sodium dodecylbenzenesulfonate

Database IDs

• CAS Number: 25155-30-0
• PubChem SID: 162223812
• PubChem CID: 23667983
• Wikipedia Title: Sodium_dodecylbenzenesulfonate

CALCULATED PROPERTIES

• Acid pKa: -1.7400734
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1814365
• LogD (pH = 7.4): 4.1814303
• Log P: 6.5578294
• Molar Refractivity: 91.211 cm^3
• Polarizability: 36.82821 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 20% in water