sodium pentane-1-sulfonate

• ChemBase ID: 9744
• Molecular Formular: C5H11NaO3S
• Molecular Mass: 174.19381
• Monoisotopic Mass: 174.03265949
• SMILES: CCCCCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C5H12O3S.Na/c1-2-3-4-5-9(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1
• InChIKey: ROBLTDOHDSGGDT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium pentane-1-sulfonate
• IUPAC Traditional name: sodium pentane-1-sulfonate
• Synonyms: Sodium pentane-1-sulfonate; 1-Pentanesulfonic acid sodium salt monohydrate; Sodium 1-pentanesulfonate monohydrate, HPLC grade; 1-Pentanesulfonic acid sodium salt; Sodium 1-pentanesulfonate solution; 1-Pentanesulfonic acid, sodium salt; Sodium pentanesulfonate; Sodium pentanesulfonate; 1-Pentanesulfonic acid sodium salt; Sodium 1-pentanesulfonate; 一水正戊烷磺酸钠, HPLC级; 1-戊烷磺酸钠 溶液; 1-戊烷磺酸 钠盐; 戊烷磺酸钠; 戊烷磺酸钠; 1-戊烷磺酸 钠盐; 正戊烷磺酸钠

Database IDs

• CAS Number: 22767-49-3; 207605-40-1
• EC Number: 245-208-4
• MDL Number: MFCD00007541
• Beilstein Number: 3725147
• PubChem SID: 24898916; 160973051; 24887090; 24898092
• PubChem CID: 23664617

CALCULATED PROPERTIES

• Acid pKa: -0.729525
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4160548
• LogD (pH = 7.4): -1.4161147
• Log P: 0.96028334
• Molar Refractivity: 34.0082 cm^3
• Polarizability: 14.517794 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.5 M at 20 °C, clear, colorless
• Apperance: Crystalline
• Melting Point: >300 °C(lit.); >300°C; >300°C
• Absorption Wavelength: λ: 210 nm Amax: 0.06; 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
• Safety Statements: 22-24/25
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95% (elemental analysis); 98%; 99% (dry wt.), water <1%.
• Grade: for ion pair chromatography
• 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: ≤0.001%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.005%; Mg: ≤0.0005%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: chloride (Cl-): ≤0.05%
• Quality: ampule
• λ: in concentrate
• Linear Formula: CH3(CH2)4SO3Na

DETAILS

Sigma Aldrich - 221538

Application
Used as a surfactant in studies on drug release from the water-in-oil-in-water multiple emulsion in vitro.1

Sigma Aldrich - 76954

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

Sigma Aldrich - P8199

Application
离子缔合试剂，用于高效液相色谱法，包括肽和蛋白质的分析。
包装
25 g in glass bottle

Sigma Aldrich - P0299

Application
离子缔合试剂，用于高效液相色谱法，包括肽和蛋白质的分析。
包装
5, 25, 100 g in glass bottle