sodium (5-hydroxy-4-oxopyran-2-yl)methanolate

C6H5NaO4 — CID 23681923

IUPACsodium (5-hydroxy-4-oxopyran-2-yl)methanolate
SMILESO=c1cc(C[O-])occ1O.[Na+]
InChIInChI=1S/C6H5O4.Na/c7-2-4-1-5(8)6(9)3-10-4;/h1,3,9H,2H2;/q-1;+1
InChIKeyXDGSAVMIBSOBNL-UHFFFAOYSA-N
MW164.09 g/mol
LogP-3.79
Rot. Bonds1

About sodium (5-hydroxy-4-oxopyran-2-yl)methanolate

sodium (5-hydroxy-4-oxopyran-2-yl)methanolate (PubChem CID 23681923) has the molecular formula C6H5NaO4 and a molecular weight of 164.09 g/mol. Its IUPAC name is sodium (5-hydroxy-4-oxopyran-2-yl)methanolate.

Molecular Properties

Compound Namesodium (5-hydroxy-4-oxopyran-2-yl)methanolate
PubChem CID23681923
Molecular FormulaC6H5NaO4
Molecular Weight164.09 g/mol
Exact Mass164.01
IUPAC Namesodium (5-hydroxy-4-oxopyran-2-yl)methanolate
SMILESO=c1cc(C[O-])occ1O.[Na+]
InChIInChI=1S/C6H5O4.Na/c7-2-4-1-5(8)6(9)3-10-4;/h1,3,9H,2H2;/q-1;+1
InChIKeyXDGSAVMIBSOBNL-UHFFFAOYSA-N
XLogP-3.79
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.09
LogP ≤ 5-3.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium (5-hydroxy-4-oxopyran-2-yl)methanolate?
The IUPAC name of sodium (5-hydroxy-4-oxopyran-2-yl)methanolate (CID 23681923) is sodium (5-hydroxy-4-oxopyran-2-yl)methanolate.
What is the SMILES notation for sodium (5-hydroxy-4-oxopyran-2-yl)methanolate?
The canonical SMILES for sodium (5-hydroxy-4-oxopyran-2-yl)methanolate is O=c1cc(C[O-])occ1O.[Na+].
What is the InChIKey of sodium (5-hydroxy-4-oxopyran-2-yl)methanolate?
The InChIKey is XDGSAVMIBSOBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5O4.Na/c7-2-4-1-5(8)6(9)3-10-4;/h1,3,9H,2H2;/q-1;+1.
What are the key properties of sodium (5-hydroxy-4-oxopyran-2-yl)methanolate?
sodium (5-hydroxy-4-oxopyran-2-yl)methanolate has a molecular weight of 164.09 g/mol, XLogP of -3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5-hydroxy-4-oxopyran-2-yl)methanolate is sourced from PubChem (CID 23681923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).