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Molecule
Sodium Sucrose Octasulfate
CAS: 74135-10-7 · C12H22Na8O35S8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74135-10-7
- Molecular Formula
- C12H22Na8O35S8
- Molecular Mass
- 1166.73 g/mol
Identifiers
CAS Registry Number
74135-10-7
SMILES
O=S(=O)(O)OC[C@H]1O[C@@](COS(=O)(=O)O)(O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na]
InChI Key
GUBILXFXLFQUAL-QRDGSJRXSA-N
InChI
InChI=1S/C12H22O35S8.8Na/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18;;;;;;;;/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;;;;/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;/m1......../s1
Names and Synonyms
- Sodium Sucrose Octasulfate Synonym
- α-D-Glucopyranoside, 1,3,4,6-tetra-O-sulfo-β-D-fructofuranosyl, 2,3,4,6-tetrakis(hydrogen sulfate), sodium salt (1:8) Synonym
- α-D-Glucopyranoside, 1,3,4,6-tetra-O-sulfo-β-D-fructofuranosyl, tetrakis(hydrogen sulfate), octasodium salt Synonym
- Sodium sucrose octasulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1166.73 g/mol | CAS Common Chemistry |
| 1166.729000000001 g/mol | RDKit | |
| 1166.729 g/mol | RDKit | |
| 1174.737 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)OCC1OC(OC2(OC(COS(=O)(=O)O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)COS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O35S8.8Na/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18;;;;;;;;/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;;;;/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;/m1......../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GUBILXFXLFQUAL-QRDGSJRXSA-N | CAS Common Chemistry |
| Name | Sodium sucrose octasulfate | CAS Common Chemistry |
| Heavy Atom Count | 63 | RDKit |
| Hydrogen Bond Acceptors | 27 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 536.4900000000001 Ų | RDKit |
| 536.49 Ų | RDKit | |
| LogP | -9.825200000000013 | RDKit |
| -9.8252 | RDKit | |
| Molar Refractivity | 197.99179999999978 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 1165.6888846440006 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 |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 1166.73 g/mol. Edit any field — others recompute live.
