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Also known as: 2917-94-4, Sodium octoxynol-2 ethane sulfonate, Entsufon sodium [usan], Triton x-200, L6867h5fr4, Entsufon sodium (usan)

Molecular Formula

C₂₀H₃₃NaO₆S

Molecular Weight

424.5 g/mol

InChI Key

FCZYGJBVLGLYQU-UHFFFAOYSA-M

FDA UNII

L6867H5FR4

1 2D Structure

Entsufon Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate

2.1.2 InChI

InChI=1S/C20H34O6S.Na/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)26-13-12-24-10-11-25-14-15-27(21,22)23;/h6-9H,10-16H2,1-5H3,(H,21,22,23);/q;+1/p-1

2.1.3 InChI Key

FCZYGJBVLGLYQU-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCS(=O)(=O)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

L6867H5FR4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2917-94-4

2. Sodium Octoxynol-2 Ethane Sulfonate

3. Entsufon Sodium [usan]

4. Triton X-200

5. L6867h5fr4

6. Entsufon Sodium (usan)

7. Sodium 2-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethoxy]ethanesulfonate

8. Sodium 2-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethoxy)ethanesulfonate

9. Sodium;2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonate

10. Unii-l6867h5fr4

11. Einecs 220-851-3

12. Entsufon Sodium [ii]

13. Schembl767034

14. Entsufon Sodium [vandf]

15. Chembl2106682

16. Dtxsid3042398

17. Entsufon Sodium [mart.]

18. Triton X-200 [ii]

19. Entsufon Sodium [who-dd]

20. Triton X-200 Surfactant

21. 2-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethoxy)ethanesulfonic Acid, Sodium Salt

22. Sodium 2-(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethoxy)ethanesulfonate

23. Ethanesulfonic Acid, 2-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethoxy)-, Sodium Salt

24. Sodium Octoxynol-2 Ethane Sulphonate

25. Ft-0699907

26. D04009

27. Sodium Octoxynol-2 Ethane Sulfonate [inci]

28. Sodium Octoxynol-2 Ethane Sulfonate [vandf]

29. Q27282762

30. Sodium 2-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethoxy)ethanesulphonate

31. Sodium 2-(2-(2-(p-1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethoxy)ethanesulfonate

32. Ethanesulfonic Acid, 2-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethoxy)-, Sodium Salt (1:1)

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₃NaO₆S
Molecular Weight	424.5 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Exact Mass	424.18955422 g/mol
Monoisotopic Mass	424.18955422 g/mol
Topological Polar Surface Area	93.3 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	502
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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