sodium (2H25)dodecyl sulfate

• ChemBase ID: 146144
• Molecular Formular: C12H25NaO4S
• Molecular Mass: 288.37927
• Monoisotopic Mass: 288.13712456
• SMILES: CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1
• InChIKey: DBMJMQXJHONAFJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (^2H₂₅)dodecyl sulfate
• IUPAC Traditional name: sodium (^2H₂₅)dodecyl sulfate
• Synonyms: SDS-d25; Dodecyl-d25 sulfate sodium salt; sodium lauryl sulfate-d25; Sodium dodecyl sulfate-d25; 十二烷基-d25 硫酸盐 钠盐; 月桂基硫酸钠-d25; 十二烷基硫酸钠-d25

Database IDs

• CAS Number: 110863-24-6
• MDL Number: MFCD00144219
• PubChem SID: 162240343; 24868657
• PubChem CID: 23700838

CALCULATED PROPERTIES

• Acid pKa: -1.4508551
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0404696
• LogD (pH = 7.4): 2.0404584
• Log P: 4.4168572
• Molar Refractivity: 67.813 cm^3
• Polarizability: 28.054403 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-207 °C(lit.)
• Mass Shift: M+25

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 313.03 by atom % calculation
• Linear Formula: CD3(CD2)11OSO3Na

DETAILS

Sigma Aldrich - 451851

Packaging
100, 500 mg in glass bottle