sodium undecane-1-sulfonate

• ChemBase ID: 156785
• Molecular Formular: C11H23NaO3S
• Molecular Mass: 258.35329
• Monoisotopic Mass: 258.12655988
• SMILES: CCCCCCCCCCCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCCCCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C11H24O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-15(12,13)14;/h2-11H2,1H3,(H,12,13,14);/q;+1/p-1
• InChIKey: DBMQUCVJHLWQHT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium undecane-1-sulfonate
• IUPAC Traditional name: sodium undecane-1-sulfonate
• Synonyms: 1-Undecanesulfonic acid sodium salt; Sodium 1-undecanesulfonate; 正十一烷基磺酸钠; 1-十一烷磺酸 钠盐; 1-十一烷磺酸钠

Database IDs

• CAS Number: 5838-34-6
• EC Number: 000-000-0
• MDL Number: MFCD00053627
• Beilstein Number: 3751377
• PubChem SID: 24889770; 162250922
• PubChem CID: 23692564

CALCULATED PROPERTIES

• Acid pKa: -0.5855428
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.251381
• LogD (pH = 7.4): 1.2512976
• Log P: 3.6276953
• Molar Refractivity: 61.6142 cm^3
• Polarizability: 25.501633 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C
• Absorption Wavelength: λ: 210 nm Amax: ≤0.2; λ: 250 nm Amax: ≤0.05; λ: 260 nm Amax: ≤0.04; λ: 300 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
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T); 98+% (dry wt.), water <2%
• Grade: for ion pair chromatography
• Suitability: corresponds to standard for filter test
• Description: anionic
• λ: 10 % in H2O
• Linear Formula: CH3(CH2)10SO3Na