sodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate

C10H2F3NaO4 — CID 154878770

IUPACsodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate
SMILESO=C([O-])c1coc2c(F)c(F)c(F)cc2c1=O.[Na+]
InChIInChI=1S/C10H3F3O4.Na/c11-5-1-3-8(14)4(10(15)16)2-17-9(3)7(13)6(5)12;/h1-2H,(H,15,16);/q;+1/p-1
InChIKeyILYHEQQZLIXWEA-UHFFFAOYSA-M
MW266.11 g/mol
LogP-2.42
Rot. Bonds1

About sodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate

sodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate (PubChem CID 154878770) has the molecular formula C10H2F3NaO4 and a molecular weight of 266.11 g/mol. Its IUPAC name is sodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate.

Molecular Properties

Compound Namesodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate
PubChem CID154878770
Molecular FormulaC10H2F3NaO4
Molecular Weight266.11 g/mol
Exact Mass265.98
IUPAC Namesodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate
SMILESO=C([O-])c1coc2c(F)c(F)c(F)cc2c1=O.[Na+]
InChIInChI=1S/C10H3F3O4.Na/c11-5-1-3-8(14)4(10(15)16)2-17-9(3)7(13)6(5)12;/h1-2H,(H,15,16);/q;+1/p-1
InChIKeyILYHEQQZLIXWEA-UHFFFAOYSA-M
XLogP-2.42
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 5-2.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate?
The IUPAC name of sodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate (CID 154878770) is sodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate.
What is the SMILES notation for sodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate?
The canonical SMILES for sodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate is O=C([O-])c1coc2c(F)c(F)c(F)cc2c1=O.[Na+].
What is the InChIKey of sodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate?
The InChIKey is ILYHEQQZLIXWEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H3F3O4.Na/c11-5-1-3-8(14)4(10(15)16)2-17-9(3)7(13)6(5)12;/h1-2H,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate?
sodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate has a molecular weight of 266.11 g/mol, XLogP of -2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6,7,8-trifluoro-4-oxochromene-3-carboxylate is sourced from PubChem (CID 154878770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).