sodium hexane-1-sulfonate hydrate

• ChemBase ID: 103303
• Molecular Formular: C6H15NaO4S
• Molecular Mass: 206.23567
• Monoisotopic Mass: 206.05887424
• SMILES: O.[Na+].CCCCCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCCCS(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C6H14O3S.Na.H2O/c1-2-3-4-5-6-10(7,8)9;;/h2-6H2,1H3,(H,7,8,9);;1H2/q;+1;/p-1
• InChIKey: CLCGFJYKZGFGSQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hexane-1-sulfonate hydrate
• IUPAC Traditional name: potassium hexane-1-sulfonate hydrate; sodium hexane-1-sulfonate hydrate
• Synonyms: Sodium hexanesulfonate; n-1-HEXANESULFONIC ACID; 1-Hexanesulfonic acid sodium salt monohydrate; Sodium 1-hexanesulfonate monohydrate; 1-己烷磺酸 钠盐 一水合物; 1-己烷磺酸钠 一水合物

Database IDs

• CAS Number: 2832-45-3; 207300-91-2
• EC Number: 220-601-3
• MDL Number: MFCD00149549
• Beilstein Number: 3727014
• PubChem SID: 24877604; 24877603; 24877607; 162090854
• PubChem CID: 23696962

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

• Absorption Wavelength: λ: 210 nm Amax: 0.1; λ: 220 nm Amax: 0.06; λ: 230 nm Amax: 0.04; λ: 260 nm Amax: 0.02; λ: 500 nm Amax: 0.02

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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); ≥99.0% (T)
• Grade: for ion pair chromatography; puriss.
• Suitability: corresponds to standard for filter test; corresponds to standard for RP gradient test
• Description: anionic
• λ: 10 % in H2O
• Linear Formula: CH3(CH2)4CH2SO3Na · H2O

DETAILS

MP Biomedicals - 02151252

Sodium Salt
Crystalline
Monohydrate
For ion-pair chromatography

Sigma Aldrich - 52865

Packaging
10, 50, 250 g in poly bottle