sodium hydrate pentane-1-sulfonate

• ChemBase ID: 103444
• Molecular Formular: C5H13NaO4S
• Molecular Mass: 192.20909
• Monoisotopic Mass: 192.04322418
• SMILES: O.[Na+].CCCCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCCS(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C5H12O3S.Na.H2O/c1-2-3-4-5-9(6,7)8;;/h2-5H2,1H3,(H,6,7,8);;1H2/q;+1;/p-1
• InChIKey: FPQYXAFKHLSWTI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrate pentane-1-sulfonate
• IUPAC Traditional name: sodium hydrate pentane-1-sulfonate; potassium hydrate pentane-1-sulfonate
• Synonyms: 1-Pentanesulfonic acid sodium salt; Sodium 1-pentanesulfonate monohydrate; Sodium pentane-1-sulfonate hydrate; Sodium pentanesulfonate; 1-PENTANESULFONIC ACID; 1-戊烷磺酸 钠盐; 正戊烷磺酸钠 一水合物

Database IDs

• CAS Number: 22767-49-3; 207605-40-1
• EC Number: 245-208-4
• MDL Number: MFCD00149548
• Beilstein Number: 3725147
• PubChem SID: 162090595; 24887091; 24887089; 24887088
• PubChem CID: 23693099

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: soluble0.1 g/mL, clear, colorless
• Melting Point: >280°C
• 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)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); ≥99.0% (T); 95+%
• 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)4SO3Na · H2O

DETAILS

MP Biomedicals - 02151813

Sodium Salt
Monohydrate
Ion-associating reagent for HPLC analysis of peptides and proteins.

Sigma Aldrich - 76955

Packaging
10, 50 g in poly bottle

Sigma Aldrich - 76952

Application
Sodium pentanesulfonate is useful as a surfactant and reversed-phase ion-paring agent.