sodium heptane-1-sulfonate

• ChemBase ID: 9743
• Molecular Formular: C7H15NaO3S
• Molecular Mass: 202.24697
• Monoisotopic Mass: 202.06395962
• SMILES: C(CCCCS(=O)(=O)[O-])CC.[Na+]
• Canonical SMILES: CCCCCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C7H16O3S.Na/c1-2-3-4-5-6-7-11(8,9)10;/h2-7H2,1H3,(H,8,9,10);/q;+1/p-1
• InChIKey: REFMEZARFCPESH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium heptane-1-sulfonate
• IUPAC Traditional name: sodium heptane-1-sulfonate; potassium heptane-1-sulfonate
• Synonyms: 1-Heptanesulfonic acid, sodium salt; Sodium heptane-1-sulfonate; 1-Heptanesulfonic acid sodium salt; Sodium 1-heptanesulfonate solution; Sodium 1-heptanesulfonate; 1-Heptanesulfonic acid sodium salt; Sodium 1-heptanesulfonate; 1-HEPTANESULFONIC ACID SODIUM SALT, HPLC GRADE; 正庚烷磺酸钠; 1-庚烷磺酸钠 溶液; 1-庚烷磺酸钠; 1-庚烷磺酸 钠盐; 1-庚烷磺酸 钠盐; 1-庚烷磺酸钠

Database IDs

• CAS Number: 22767-50-6
• EC Number: 231-791-2; 245-210-5
• MDL Number: MFCD00007543
• Beilstein Number: 3731762
• PubChem SID: 24874013; 160973050; 24895834; 24895533
• PubChem CID: 23672332

CALCULATED PROPERTIES

• Acid pKa: -0.5145956
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.52687865
• LogD (pH = 7.4): -0.5269769
• Log P: 1.8494207
• Molar Refractivity: 43.2102 cm^3
• Polarizability: 18.168251 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ≥100 mg/mL; H2O: soluble0.5 M at 20 °C, clear, colorless
• Melting Point: > 300°C; >300 °C(lit.); >300°C; >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

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%; 99% (dry wt.), water <2%
• 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%
• Antion Traces: chloride (Cl-): <0.05%
• Quality: ampule
• λ: in concentrate
• Linear Formula: CH3(CH2)5CH2SO3Na; CH3(CH2)6SO3Na

DETAILS

Sigma Aldrich - 51834

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

Sigma Aldrich - H2766

Application
用于高效液相色谱分析（包括对肽和蛋白的分析）的离子对试剂。
包装
5, 25, 100 g in poly bottle

Sigma Aldrich - H8901

Application
用于高效液相色谱分析（包括对肽和蛋白的分析）的离子对试剂。
包装
5, 25 g in poly bottle