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Molecule
Butanedioic Acid, 2-Sulfo-, 4-[2-[2-[2-(Dodecyloxy)Ethoxy]Ethoxy]Ethyl] Ester, Sodium Salt (1:2)
CAS: 40754-59-4 · C22H42Na2O10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40754-59-4
- Molecular Formula
- C22H42Na2O10S
- Molecular Mass
- 544.62 g/mol
Identifiers
CAS Registry Number
40754-59-4
SMILES
CCCCCCCCCCCCOCCOCCOCCOC(=O)CC(C(=O)O)S(=O)(=O)O.[Na].[Na]
InChI Key
DFRYUIVJEQWIFM-UHFFFAOYSA-N
InChI
InChI=1S/C22H42O10S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-14-30-15-16-31-17-18-32-21(23)19-20(22(24)25)33(26,27)28;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28);;
Names and Synonyms
- Butanedioic Acid, 2-Sulfo-, 4-[2-[2-[2-(Dodecyloxy)Ethoxy]Ethoxy]Ethyl] Ester, Sodium Salt (1:2) Systematic Name
- Butanedioic acid, 2-sulfo-, 4-[2-[2-[2-(dodecyloxy)ethoxy]ethoxy]ethyl] ester, sodium salt (1:2) Synonym
- Butanedioic acid, sulfo-, 4-[2-[2-[2-(dodecyloxy)ethoxy]ethoxy]ethyl] ester, disodium salt Synonym
- MES 403 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 544.62 g/mol | CAS Common Chemistry |
| 544.6150000000002 g/mol | RDKit | |
| 544.615 g/mol | RDKit | |
| 546.624 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(OCCOCCOCCOCCCCCCCCCCCC)CC(C(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C22H42O10S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-14-30-15-16-31-17-18-32-21(23)19-20(22(24)25)33(26,27)28;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28);; | CAS Common Chemistry |
| InChI Key | InChIKey=DFRYUIVJEQWIFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanedioic acid, 2-sulfo-, 4-[2-[2-[2-(dodecyloxy)ethoxy]ethoxy]ethyl] ester, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 24 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 145.66 Ų | RDKit |
| LogP | 2.469800000000002 | RDKit |
| 2.4698 | RDKit | |
| Molar Refractivity | 134.3574000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 544.2294071039998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 544.62 g/mol. Edit any field — others recompute live.
