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Molecule
Butanedioic Acid, 2-Sulfo-, 1,4-Dioctyl Ester, Sodium Salt (1:1)
CAS: 1639-66-3 · C20H38NaO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1639-66-3
- Molecular Formula
- C20H38NaO7S
- Molecular Mass
- 445.57 g/mol
Identifiers
CAS Registry Number
1639-66-3
SMILES
CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na]
InChI Key
CUOSYYRDANYHTL-UHFFFAOYSA-N
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);
Names and Synonyms
- Butanedioic Acid, 2-Sulfo-, 1,4-Dioctyl Ester, Sodium Salt (1:1) Systematic Name
- Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1) Synonym
- Succinic acid, sulfo-, 1,4-dioctyl ester, sodium salt Synonym
- Butanedioic acid, sulfo-, 1,4-dioctyl ester, sodium salt Synonym
- Succinic acid, sulfo-, dioctyl ester, S-sodium salt Synonym
- Succinic acid, sulfo-, dioctyl ester, Na salt Synonym
- Octyl alcohol, sulfosuccinate (1:2) sodium salt Synonym
- Sodium di-n-octyl sulfosuccinate Synonym
- MKC Synonym
- Dioctyl sodiosulfosuccinate Synonym
- Texapon DOS Synonym
- Neocol SW 30 Synonym
- NSC 7779 Synonym
- Surfacpol 203 Synonym
- Sodium 1,2-bis(octyloxycarbonyl)-1-ethanesulfonate Synonym
- Penetrating T Synonym
- Dioctylsulfosuccinic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 445.57 g/mol | CAS Common Chemistry |
| 445.5740000000003 g/mol | RDKit | |
| 445.574 g/mol | RDKit | |
| 446.575 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(OCCCCCCCC)CC(C(=O)OCCCCCCCC)S(=O)(=O)O | CAS Common Chemistry |
| 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); | CAS Common Chemistry |
| InChI Key | InChIKey=CUOSYYRDANYHTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanedioic acid, 2-sulfo-, 1,4-dioctyl ester, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.97000000000001 Ų | RDKit |
| 106.97 Ų | RDKit | |
| LogP | 4.059500000000003 | RDKit |
| 4.0595 | RDKit | |
| Molar Refractivity | 114.3776000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 445.22359383599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 445.57 g/mol. Edit any field — others recompute live.
