sodium 2-dodecylbenzene-1-sulfonate

• ChemBase ID: 107314
• Molecular Formular: C18H29NaO3S
• Molecular Mass: 348.47583
• Monoisotopic Mass: 348.17351007
• SMILES: [Na+].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);/q;+1/p-1
• InChIKey: HFQQZARZPUDIFP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-dodecylbenzene-1-sulfonate
• IUPAC Traditional name: potassium 2-dodecylbenzenesulfonate
• Synonyms: Sodium Dodecylbenzenesulfonate; Abeson Nam; Conoco C-50; Santomerse 3; Sulframin 85; SODIUM DODECYLBENZENESULFONATE 65% IN WATER

Database IDs

• CAS Number: 25155-30-0
• EC Number: 246-680-4
• PubChem SID: 162094548
• PubChem CID: 23662403

CALCULATED PROPERTIES

• Acid pKa: -1.6391466
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.181438
• LogD (pH = 7.4): 4.1814303
• Log P: 6.5578294
• Molar Refractivity: 91.211 cm^3
• Polarizability: 36.82902 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DB6825000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• Risk Statements: R:22-36/37/38-58
• Safety Statements: S:25-26-29-36/37/39-61