sodium hexadecane-1-sulfonate

• ChemBase ID: 106122
• Molecular Formular: C16H33NaO3S
• Molecular Mass: 328.48619
• Monoisotopic Mass: 328.2048102
• SMILES: [Na+].CCCCCCCCCCCCCCCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C16H34O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;/h2-16H2,1H3,(H,17,18,19);/q;+1/p-1
• InChIKey: PNGBYKXZVCIZRN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hexadecane-1-sulfonate
• IUPAC Traditional name: potassium cetylsulfonate; sodium cetylsulfonate
• Synonyms: 1-Hexadecanesulfonic acid sodium salt; Sodium 1-hexadecanesulfonate; 1-HEXADECANE SULFONIC ACID SODIUM SALT; Sodium hexadecanesulfonate; 1-Hexadecanesulfonic acid sodium salt; 1-十六烷磺酸 钠盐; 正十六烷基磺酸钠; 十六烷磺酸钠; 1-十六烷磺酸 钠盐

Database IDs

• CAS Number: 15015-81-3
• EC Number: 239-100-6
• MDL Number: MFCD00007528
• Beilstein Number: 3920654
• PubChem SID: 162087686; 24874114; 24874113; 24846733
• PubChem CID: 23665769

CALCULATED PROPERTIES

• Acid pKa: -0.5855428
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4742243
• LogD (pH = 7.4): 3.474141
• Log P: 5.8505387
• Molar Refractivity: 84.6192 cm^3
• Polarizability: 34.697536 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λ: 210 nm Amax: 0.1; λ: 220 nm Amax: 0.05; λ: 230 nm Amax: 0.03; λ: 260 nm Amax: 0.01; λ: 500 nm Amax: 0.01

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (CHN); ≥99.0% (T); 97%; 98%
• Grade: for ion pair chromatography; purum
• Suitability: corresponds to standard for filter test
• λ: 1 % in acetonitrile: water (1:9) (hot)
• Linear Formula: CH3(CH2)15SO3Na

DETAILS

MP Biomedicals - 02199166

Purity: 98%
White crystalline solid

Sigma Aldrich - 106410

Packaging
10 g in glass bottle