sodium 1,4-bis({[2-(2H5)ethyl(2H12)hexyl]oxy})-1,4-dioxobutane-2-sulfonate

• ChemBase ID: 136227
• Molecular Formular: C20H37NaO7S
• Molecular Mass: 444.55835
• Monoisotopic Mass: 444.21576881
• SMILES: CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCCCC(COC(=O)CC(S(=O)(=O)[O-])C(=O)OCC(CCCC)CC)CC.[Na+]
• InChI: InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
• InChIKey: APSBXTVYXVQYAB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,4-bis({[2-(^2H₅)ethyl(^2H₁₂)hexyl]oxy})-1,4-dioxobutane-2-sulfonate
• IUPAC Traditional name: sodium 1,4-bis({[2-(^2H₅)ethyl(^2H₁₂)hexyl]oxy})-1,4-dioxobutane-2-sulfonate
• Synonyms: Docusate sodium salt; Sodium bis(2-ethylhexyl-d17) sulfosuccinate; 多库酯 钠盐; 二(2-乙己基-d17)磺基琥珀酸钠

Database IDs

• CAS Number: 175736-89-7
• MDL Number: MFCD12545904
• PubChem SID: 162230498
• PubChem CID: 71309678

CALCULATED PROPERTIES

• Acid pKa: -0.74771535
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.861733
• LogD (pH = 7.4): 2.8616755
• Log P: 5.2380733
• Molar Refractivity: 106.2297 cm^3
• Polarizability: 43.66812 Å^3
• Polar Surface Area: 109.8 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+34

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 96% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 478.09 by atom % calculation
• Empirical Formula (Hill Notation): C20D34H3NaO7S

DETAILS

Sigma Aldrich - 710652

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.