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

• ChemBase ID: 110584
• Molecular Formular: C16H29NaO7S
• Molecular Mass: 388.45203
• Monoisotopic Mass: 388.15316855
• SMILES: [Na+].CCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)[O-]
• Canonical SMILES: CCCCCCOC(=O)CC(S(=O)(=O)[O-])C(=O)OCCCCCC.[Na+]
• InChI: InChI=1S/C16H30O7S.Na/c1-3-5-7-9-11-22-15(17)13-14(24(19,20)21)16(18)23-12-10-8-6-4-2;/h14H,3-13H2,1-2H3,(H,19,20,21);/q;+1/p-1
• InChIKey: WVFDILODTFJAPA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,4-bis(hexyloxy)-1,4-dioxobutane-2-sulfonate
• IUPAC Traditional name: sodium 1,4-bis(hexyloxy)-1,4-dioxobutane-2-sulfonate; potassium 1,4-bis(hexyloxy)-1,4-dioxobutane-2-sulfonate
• Synonyms: Dihexyl sodium sulfosuccinate; Sodium dihexyl sulfosuccinate solution; Dihexyl sulfosuccinate sodium salt solution; DIHEXYL SODIUM SULFOSUCCINATE, TECH; 磺基丁二酸二己酯钠盐; 磺基琥珀酸二己酯钠 溶液; 磺基丁二酸二己酯 钠盐 溶液

Database IDs

• CAS Number: 3006-15-3
• EC Number: 221-109-1
• MDL Number: MFCD00050501
• Beilstein Number: 3818241
• PubChem SID: 162096515; 24888545
• PubChem CID: 516989

CALCULATED PROPERTIES

• Acid pKa: -0.9446046
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2426287
• LogD (pH = 7.4): 1.2425922
• Log P: 3.6189904
• Molar Refractivity: 88.0845 cm^3
• Polarizability: 36.35138 Å^3
• Polar Surface Area: 109.8 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.121 g/mL at 20 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Concentration: ~80% in H2O
• Grade: technical
• Description: anionic
• Impurities: ~5% ethanol
• Empirical Formula (Hill Notation): C16H29NaO7S

DETAILS

MP Biomedicals - 05215611

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 86146

Packaging
250 mL in poly bottle