sodium hexane-1-sulfonate

• ChemBase ID: 106215
• Molecular Formular: C6H13NaO3S
• Molecular Mass: 188.22039
• Monoisotopic Mass: 188.04830956
• SMILES: [Na+].CCCCCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H14O3S.Na/c1-2-3-4-5-6-10(7,8)9;/h2-6H2,1H3,(H,7,8,9);/q;+1/p-1
• InChIKey: QWSZRRAAFHGKCH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hexane-1-sulfonate
• IUPAC Traditional name: potassium hexane-1-sulfonate; sodium hexane-1-sulfonate
• Synonyms: Sodium hexane-1-sulfonate; 1-Hexanesulfonic acid sodium salt monohydrate; Sodium 1-hexanesulfonate monohydrate; 1-Hexanesulfonic acid sodium salt; Sodium 1-hexanesulfonate solution; 1-HEXANESULFONIC ACID SODIUM SALT, HPLC GRADE; Sodium hexanesulfonate; Sodium hexanesulfonate; 1-Hexanesulfonic acid sodium salt; Sodium 1-hexanesulfonate; 正己烷磺酸钠一水合物; 1-己烷磺酸钠 溶液; 1-己烷磺酸 钠盐; 己烷磺酸钠; 己烷磺酸钠; 1-己烷磺酸 钠盐; 正己烷磺酸钠

Database IDs

• CAS Number: 207300-91-2; 2832-45-3
• EC Number: 231-791-2; 220-601-3
• MDL Number: MFCD00149549; MFCD00007542
• Beilstein Number: 3727014
• PubChem SID: 24895841; 24859077; 24877606; 162087209; 24895683
• PubChem CID: 23677630

CALCULATED PROPERTIES

• Acid pKa: -0.6118074
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.97146726
• LogD (pH = 7.4): -0.9715458
• Log P: 1.404852
• Molar Refractivity: 38.6092 cm^3
• Polarizability: 16.341063 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 M at 20 °C, clear, colorless
• Apperance: Crystalline
• Melting Point: >300 °C(lit.); >300°C
• Absorption Wavelength: λ: 210 nm Amax: 0.07; λ: 220 nm Amax: 0.04; λ: 230 nm Amax: 0.03; λ: 260 nm Amax: 0.01; λ: 500 nm Amax: 0.01

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; ≥98% (elemental analysis); 98%; 99%
• Grade: for ion pair chromatography; HPLC
• Suitability: corresponds to standard for filter test; corresponds to standard for RP gradient test
• Description: anionic
• Impurities: <0.001% Phosphorus (P); <0.1% Insoluble matter
• Cation Traces: Al: <0.0005%; Ca: <0.0005%; Cu: <0.0005%; Fe: <0.0005%; K: <0.005%; Mg: <0.0005%; NH4+: <0.05%; Pb: <0.001%; Zn: <0.0005%
• Quality Level: PREMIUM
• Quality: ampule
• λ: in concentrate
• Linear Formula: CH3(CH2)4CH2SO3Na; CH3(CH2)5SO3Na

DETAILS

Sigma Aldrich - 52864

Packaging
concentrate (~0.33 M) in ampules for 6x1 l 0.005 M ready-to-use solution

Sigma Aldrich - 317411

Packaging
25 g in poly bottle

Sigma Aldrich - H5269

包装
5, 25 g in poly bottle

Sigma Aldrich - H9026

包装
5, 25 g in poly bottle