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Sodium picosulfate monohydrate

CAT: 0926-FS178205-01Size: 0.1 KgDry Ice: NoHazardous: No
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CAT#:0926-FS178205-01Size:0.1 Kg
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CAS Number
1307301-38-7
MDL Number
MFCD28009648
Smiles
C1=CC=NC (=C1) C (C2=CC=C (C=C2) OS (=O) (=O) [O-]) C3=CC=C (C=C3) OS (=O) (=O) [O-].O.[Na+].[Na+]
Molecular Formula
C18H13NO8S2·2Na·H2O
Controlled
No

Chemical Information

Sodium Picosulfate

Sodium picosulfate is a member of pyridines and an aryl sulfate.

CAS Number1307301-38-7
PubChem CID68654
IUPAC Namedisodium;[4-[pyridin-2-yl-(4-sulfonatooxyphenyl)methyl]phenyl] sulfate
Molecular FormulaC18H13NNa2O8S2
Molecular Weight481.4
Topological Polar Surface Area163
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity633
SMILES
C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=C(C=C3)OS(=O)(=O)[O-].[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);;/q;2*+1/p-2
InChIKey
GOZDTZWAMGHLDY-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Sodium Picosulfate
CAS: 1307301-38-7
CID: 68654
Formula: C18H13NNa2O8S2
MW: 481.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass480.98779728
Monoisotopic Mass480.98779728
Topological Polar Surface Area163 Ų
Heavy Atom Count31
Formal Charge0
Complexity633
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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