sodium;ethyl acetate;hydrogen sulfite

C4H9NaO5S — CID 174398967

IUPACsodium;ethyl acetate;hydrogen sulfite
SMILESCCOC(C)=O.O=S([O-])O.[Na+]
InChIInChI=1S/C4H8O2.Na.H2O3S/c1-3-6-4(2)5;;1-4(2)3/h3H2,1-2H3;;(H2,1,2,3)/q;+1;/p-1
InChIKeyZYVCGFSAFZONAH-UHFFFAOYSA-M
MW192.17 g/mol
LogP-3.09
Rot. Bonds1

About sodium;ethyl acetate;hydrogen sulfite

sodium;ethyl acetate;hydrogen sulfite (PubChem CID 174398967) has the molecular formula C4H9NaO5S and a molecular weight of 192.17 g/mol. Its IUPAC name is sodium;ethyl acetate;hydrogen sulfite.

Molecular Properties

Compound Namesodium;ethyl acetate;hydrogen sulfite
PubChem CID174398967
Molecular FormulaC4H9NaO5S
Molecular Weight192.17 g/mol
Exact Mass192.01
IUPAC Namesodium;ethyl acetate;hydrogen sulfite
SMILESCCOC(C)=O.O=S([O-])O.[Na+]
InChIInChI=1S/C4H8O2.Na.H2O3S/c1-3-6-4(2)5;;1-4(2)3/h3H2,1-2H3;;(H2,1,2,3)/q;+1;/p-1
InChIKeyZYVCGFSAFZONAH-UHFFFAOYSA-M
XLogP-3.09
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-3.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

sodium;ethyl acetate;iodide
CID 175319293
sodium;ethyl acetate;hydroxide;hydrate
CID 174492243
ethyl acetate;tetrahydrate
CID 173019761
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;trihydrochloride
CID 141039771
CID 157409555
CID 157409555
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl acetate;hydrogen sulfite?
The IUPAC name of sodium;ethyl acetate;hydrogen sulfite (CID 174398967) is sodium;ethyl acetate;hydrogen sulfite.
What is the SMILES notation for sodium;ethyl acetate;hydrogen sulfite?
The canonical SMILES for sodium;ethyl acetate;hydrogen sulfite is CCOC(C)=O.O=S([O-])O.[Na+].
What is the InChIKey of sodium;ethyl acetate;hydrogen sulfite?
The InChIKey is ZYVCGFSAFZONAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O2.Na.H2O3S/c1-3-6-4(2)5;;1-4(2)3/h3H2,1-2H3;;(H2,1,2,3)/q;+1;/p-1.
What are the key properties of sodium;ethyl acetate;hydrogen sulfite?
sodium;ethyl acetate;hydrogen sulfite has a molecular weight of 192.17 g/mol, XLogP of -3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl acetate;hydrogen sulfite is sourced from PubChem (CID 174398967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).