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Sodium Picosulfate
CAS: 10040-45-6 | C18H15NNa2O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10040-45-6
Molecular Formula:
C18H15NNa2O8S2
Molecular Mass:
483.43 g/mol
Names and Synonyms:
Sodium Picosulfate
Phenol, 4,4′-(2-pyridinylmethylene)bis-, 1,1′-bis(hydrogen sulfate), sodium salt (1:2)
Phenol, 4,4′-(2-pyridylmethylene)di-, bis(hydrogen sulfate) (ester) disodium salt
Phenol, 4,4′-(2-pyridinylmethylene)bis-, bis(hydrogen sulfate) (ester), disodium salt
4,4′-(2-Pyridylmethylene)diphenol bis(hydrogen sulfate) disodium salt
Sodium picosulfate
Picosulfol
Disodium bis[4-[(hydroxysulfonyl)oxy]phenyl](2-pyridyl)methane
Picosulfate sodium
Evacuol
Guttalax
Laxoberal
Rapilax
DA 1773
Laxoberon
Picolax
LA 391
Pico-Salax
Guttalax-Fher
Neopax
PicoPrep
Identifiers:
SMILES:
O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1.[Na].[Na]
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);;
Key Properties
Melting Point
273 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 483.43 g/mol | CAS Common Chemistry |
| 483.4310000000001 g/mol | RDKit | |
| 483.00344700000005 g/mol | RDKit | |
| 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 | RDKit |
