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

C12H4Cl2F7NaO2 — CID 23708697

IUPACsodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C12H5Cl2F7O2.Na/c13-6-1-5(2-7(14)3-6)8(22)4-9(23)10(15,16)11(17,18)12(19,20)21;/h1-4,22H;/q;+1/p-1/b8-4-;
InChIKeyCTAOQABNKSYXTM-ZYFYRQFPSA-M
MW407.04 g/mol
LogP1.10
Rot. Bonds4

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

sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate (PubChem CID 23708697) has the molecular formula C12H4Cl2F7NaO2 and a molecular weight of 407.04 g/mol. Its IUPAC name is sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate
PubChem CID23708697
Molecular FormulaC12H4Cl2F7NaO2
Molecular Weight407.04 g/mol
Exact Mass405.94
IUPAC Namesodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C12H5Cl2F7O2.Na/c13-6-1-5(2-7(14)3-6)8(22)4-9(23)10(15,16)11(17,18)12(19,20)21;/h1-4,22H;/q;+1/p-1/b8-4-;
InChIKeyCTAOQABNKSYXTM-ZYFYRQFPSA-M
XLogP1.10
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.04
LogP ≤ 51.10
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-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate with MolForge

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Related Compounds

silver (Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
CID 56846564
calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
CID 138395370
3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride
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1,3-dichloro-5-(3,3,4,4,4-pentafluorobut-1-en-2-yl)benzene
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4-chloro-N'-[(E)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl]benzohydrazide
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CID 70357109
1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 146009518
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 68519172
(1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate
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1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
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N'-[(Z)-5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl]benzohydrazide
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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate?
The IUPAC name of sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate (CID 23708697) is sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate.
What is the SMILES notation for sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate?
The canonical SMILES for sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate is O=C(/C=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate?
The InChIKey is CTAOQABNKSYXTM-ZYFYRQFPSA-M. The full InChI is InChI=1S/C12H5Cl2F7O2.Na/c13-6-1-5(2-7(14)3-6)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-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate?
sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate has a molecular weight of 407.04 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate is sourced from PubChem (CID 23708697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).