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Molecule
Sodium Picosulfate
CAS: 10040-45-6 · C18H15NNa2O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10040-45-6
- Molecular Formula
- C18H15NNa2O8S2
- Molecular Mass
- 483.43 g/mol
Identifiers
CAS Registry Number
10040-45-6
SMILES
O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1.[Na].[Na]
InChI Key
GNCMLBKBMBXVMB-UHFFFAOYSA-N
InChI
InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;
Names and Synonyms
- Sodium Picosulfate Common Name
- Phenol, 4,4′-(2-pyridinylmethylene)bis-, 1,1′-bis(hydrogen sulfate), sodium salt (1:2) Synonym
- Phenol, 4,4′-(2-pyridylmethylene)di-, bis(hydrogen sulfate) (ester) disodium salt Synonym
- Phenol, 4,4′-(2-pyridinylmethylene)bis-, bis(hydrogen sulfate) (ester), disodium salt Synonym
- 4,4′-(2-Pyridylmethylene)diphenol bis(hydrogen sulfate) disodium salt Synonym
- Sodium picosulfate Synonym
- Picosulfol Synonym
- Disodium bis[4-[(hydroxysulfonyl)oxy]phenyl](2-pyridyl)methane Synonym
- Picosulfate sodium Synonym
- Evacuol Synonym
- Guttalax Synonym
- Laxoberal Synonym
- Rapilax Synonym
- DA 1773 Synonym
- Laxoberon Synonym
- Picolax Synonym
- LA 391 Synonym
- Pico-Salax Synonym
- Guttalax-Fher Synonym
- Neopax Synonym
- PicoPrep Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 483.43 g/mol | CAS Common Chemistry |
| 483.4310000000001 g/mol | RDKit | |
| 483.431 g/mol | RDKit | |
| 485.433 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)OC1=CC=C(C=C1)C(C2=NC=CC=C2)C3=CC=C(OS(=O)(=O)O)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);; | CAS Common Chemistry |
| InChI Key | InChIKey=GNCMLBKBMBXVMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 273 °C (decomp) | CAS Common Chemistry |
| Name | Sodium picosulfate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 140.09 Ų | RDKit |
| LogP | 1.8634 | RDKit |
| Molar Refractivity | 113.92720000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0556 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 483.00344700000005 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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40
20
0 ppm
| 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 = 483.43 g/mol. Edit any field — others recompute live.
