sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate

C12H4F9NaO2 — CID 23708701

IUPACsodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1ccc(F)c(F)c1)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C12H5F9O2.Na/c13-6-2-1-5(3-7(6)14)8(22)4-9(23)10(15,16)11(17,18)12(19,20)21;/h1-4,22H;/q;+1/p-1/b8-4-;
InChIKeyQMABEQATORPTCR-ZYFYRQFPSA-M
MW374.13 g/mol
LogP0.07
Rot. Bonds4

About sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate

sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate (PubChem CID 23708701) has the molecular formula C12H4F9NaO2 and a molecular weight of 374.13 g/mol. Its IUPAC name is sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate
PubChem CID23708701
Molecular FormulaC12H4F9NaO2
Molecular Weight374.13 g/mol
Exact Mass374.00
IUPAC Namesodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1ccc(F)c(F)c1)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C12H5F9O2.Na/c13-6-2-1-5(3-7(6)14)8(22)4-9(23)10(15,16)11(17,18)12(19,20)21;/h1-4,22H;/q;+1/p-1/b8-4-;
InChIKeyQMABEQATORPTCR-ZYFYRQFPSA-M
XLogP0.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.13
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate?
The IUPAC name of sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate (CID 23708701) is sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate.
What is the SMILES notation for sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate?
The canonical SMILES for sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate is O=C(/C=C(\[O-])c1ccc(F)c(F)c1)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate?
The InChIKey is QMABEQATORPTCR-ZYFYRQFPSA-M. The full InChI is InChI=1S/C12H5F9O2.Na/c13-6-2-1-5(3-7(6)14)8(22)4-9(23)10(15,16)11(17,18)12(19,20)21;/h1-4,22H;/q;+1/p-1/b8-4-;.
What are the key properties of sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate?
sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate has a molecular weight of 374.13 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-(3,4-difluorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate is sourced from PubChem (CID 23708701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).