sodium tetradecane-1-sulfonate

• ChemBase ID: 134479
• Molecular Formular: C14H29NaO3S
• Molecular Mass: 300.43303
• Monoisotopic Mass: 300.17351007
• SMILES: CCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C14H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1
• InChIKey: AYFACLKQYVTXNS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium tetradecane-1-sulfonate
• IUPAC Traditional name: sodium tetradecane-1-sulfonate
• Synonyms: 1-Tetradecanesulfonic acid sodium salt; Sodium 1-tetradecanesulfonate; Sodium tetradecanesulfonate; 1-Tetradecanesulfonic acid sodium salt; 正十四烷基磺酸钠; 1-十四烷磺酸 钠盐; 1-十四烷磺酸钠; 十四烷基硫酸钠; 正十四烷基磺酸 钠盐

Database IDs

• CAS Number: 6994-45-2
• EC Number: 000-000-0
• MDL Number: MFCD00043415
• Beilstein Number: 3920141
• PubChem SID: 162228755; 24888725
• PubChem CID: 23693105

CALCULATED PROPERTIES

• Acid pKa: -0.5855428
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.585087
• LogD (pH = 7.4): 2.5850036
• Log P: 4.9614015
• Molar Refractivity: 75.4172 cm^3
• Polarizability: 31.01671 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); 225-227 °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

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); ≥99.0% (T); 97%; 99%
• Grade: for ion pair chromatography; purum
• Suitability: corresponds to standard for filter test; corresponds to standard for RP gradient test
• λ: 10 % in H2O (hot)
• Linear Formula: CH3(CH2)13SO3Na