sodium 1,4-bis(octyloxy)-1,4-dioxobutane-2-sulfonate

• ChemBase ID: 303766
• Molecular Formular: C20H37NaO7S
• Molecular Mass: 444.55835
• Monoisotopic Mass: 444.21576881
• SMILES: [Na+].O=C(OCCCCCCCC)C(CC(=O)OCCCCCCCC)S(=O)(=O)[O-]
• Canonical SMILES: CCCCCCCCOC(=O)CC(S(=O)(=O)[O-])C(=O)OCCCCCCCC.[Na+]
• InChI: InChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;/h18H,3-17H2,1-2H3,(H,23,24,25);/q;+1/p-1
• InChIKey: RCIJACVHOIKRAP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,4-bis(octyloxy)-1,4-dioxobutane-2-sulfonate
• IUPAC Traditional name: sodium 1,4-bis(octyloxy)-1,4-dioxobutane-2-sulfonate
• Synonyms: Docusate sodium; Bis(2-ethylhexyl)sulfosuccinate sodium salt; Dioctyl sulfosuccinate sodium salt; 磺酸钠琥珀酸二辛酯

Database IDs

• CAS Number: 577-11-7
• EC Number: 209-406-4
• MDL Number: MFCD00012455
• Merck Index: 143401

CALCULATED PROPERTIES

• Acid pKa: -0.9446046
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0209033
• LogD (pH = 7.4): 3.0208669
• Log P: 5.397265
• Molar Refractivity: 106.4885 cm^3
• Polarizability: 43.66812 Å^3
• Polar Surface Area: 109.8 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in water, acetone, alcohol
• Apperance: Solid
• Melting Point: 153-157°C
• Density: 1.1

Safety Information

• Storage Warning: Hygroscopic
• RTECS: WN0525000
• European Hazard Symbols: X
• Risk Statements: 22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P501A

Product Information

• Purity: 96%