1,4-bis(2-ethylhexyl) 2-[(sodiooxy)sulfonyl](1,2,3,4-13C4)butanedioate

• ChemBase ID: 136403
• Molecular Formular: C20H37NaO7S
• Molecular Mass: 448.52896935
• Monoisotopic Mass: 448.22918816
• SMILES: CCCCC(CC)CO[13C](=O)[13CH2][13CH]([13C](=O)OCC(CC)CCCC)S(=O)(=O)O[Na]
• Canonical SMILES: CCCCC(CO[13C](=O)[13CH2][13CH](S(=O)(=O)O[Na])[13C](=O)OCC(CCCC)CC)CC
• 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/i13+1,18+1,19+1,20+1
• InChIKey: APSBXTVYXVQYAB-AZUKWMEISA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2-ethylhexyl) 2-[(sodiooxy)sulfonyl](1,2,3,4-^1^3C₄)butanedioate
• IUPAC Traditional name: 1,4-bis(2-ethylhexyl) 2-(sodiooxysulfonyl)(1,2,3,4-^1^3C₄)butanedioate
• Synonyms: Bis(2-ethylhexyl) sulfosuccinate-13C4 sodium salt; Docusate-13C4 sodium salt; Sodium bis(2-ethylhexyl)sulfo(succinate-13C4)

Database IDs

• PubChem SID: 162230673
• PubChem CID: 71309778

CALCULATED PROPERTIES

• Acid pKa: 16.03079
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2956
• LogD (pH = 7.4): 5.2956
• Log P: 5.2956
• Molar Refractivity: 106.137 cm^3
• Polarizability: 45.684624 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• 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: 99 atom % 13C
• Mol. Weight: mol wt 448.49 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C16H37NaO7S

DETAILS

Sigma Aldrich - 719269

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.