sodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate

C7H8FNaO5 — CID 71623950

IUPACsodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate
SMILESCCO/C([O-])=C(\F)C(=O)C(=O)OC.[Na+]
InChIInChI=1S/C7H9FO5.Na/c1-3-13-6(10)4(8)5(9)7(11)12-2;/h10H,3H2,1-2H3;/q;+1/p-1/b6-4-;
InChIKeyYADNRQKDTYCRRB-YHSAGPEESA-M
MW214.12 g/mol
LogP-3.73
Rot. Bonds4

About sodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate

sodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate (PubChem CID 71623950) has the molecular formula C7H8FNaO5 and a molecular weight of 214.12 g/mol. Its IUPAC name is sodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate
PubChem CID71623950
Molecular FormulaC7H8FNaO5
Molecular Weight214.12 g/mol
Exact Mass214.03
IUPAC Namesodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate
SMILESCCO/C([O-])=C(\F)C(=O)C(=O)OC.[Na+]
InChIInChI=1S/C7H9FO5.Na/c1-3-13-6(10)4(8)5(9)7(11)12-2;/h10H,3H2,1-2H3;/q;+1/p-1/b6-4-;
InChIKeyYADNRQKDTYCRRB-YHSAGPEESA-M
XLogP-3.73
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.12
LogP ≤ 5-3.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate?
The IUPAC name of sodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate (CID 71623950) is sodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for sodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for sodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate is CCO/C([O-])=C(\F)C(=O)C(=O)OC.[Na+].
What is the InChIKey of sodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate?
The InChIKey is YADNRQKDTYCRRB-YHSAGPEESA-M. The full InChI is InChI=1S/C7H9FO5.Na/c1-3-13-6(10)4(8)5(9)7(11)12-2;/h10H,3H2,1-2H3;/q;+1/p-1/b6-4-;.
What are the key properties of sodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate?
sodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate has a molecular weight of 214.12 g/mol, XLogP of -3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-ethoxy-2-fluoro-4-methoxy-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 71623950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).