sodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate

C10H4Cl2F3NaO2 — CID 23708699

IUPACsodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)F.[Na+]
InChIInChI=1S/C10H5Cl2F3O2.Na/c11-6-1-5(2-7(12)3-6)8(16)4-9(17)10(13,14)15;/h1-4,16H;/q;+1/p-1/b8-4-;
InChIKeyOSGNOZWROOFVTI-ZYFYRQFPSA-M
MW307.03 g/mol
LogP-0.17
Rot. Bonds2

About sodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate

sodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate (PubChem CID 23708699) has the molecular formula C10H4Cl2F3NaO2 and a molecular weight of 307.03 g/mol. Its IUPAC name is sodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate
PubChem CID23708699
Molecular FormulaC10H4Cl2F3NaO2
Molecular Weight307.03 g/mol
Exact Mass305.94
IUPAC Namesodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)F.[Na+]
InChIInChI=1S/C10H5Cl2F3O2.Na/c11-6-1-5(2-7(12)3-6)8(16)4-9(17)10(13,14)15;/h1-4,16H;/q;+1/p-1/b8-4-;
InChIKeyOSGNOZWROOFVTI-ZYFYRQFPSA-M
XLogP-0.17
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.03
LogP ≤ 5-0.17
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'}

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Related Compounds

(Z)-4-(4-chlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 5333416
sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate
CID 23708697
sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate
CID 23708698
sodium (Z)-1-(3,4-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate
CID 23708700
sodium (Z)-1-(4-chlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate
CID 44308559
sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,5-pentafluoro-3-oxopent-1-en-1-olate
CID 44308585
1-(3,5-Dichlorophenyl)ethenyl trifluoromethanesulfonate
CID 162412067
1-(4-Chlorophenyl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one
CID 781837
(Z)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate
CID 6235515
(Z)-1-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate
CID 28603260
(Z)-1-(3,4-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate
CID 40480425
1-(3,5-Dichlorophenyl)-2,2-difluoroethane-1,1-diol
CID 68425887

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate?
The IUPAC name of sodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate (CID 23708699) is sodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate.
What is the SMILES notation for sodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate?
The canonical SMILES for sodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate is O=C(/C=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)F.[Na+].
What is the InChIKey of sodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate?
The InChIKey is OSGNOZWROOFVTI-ZYFYRQFPSA-M. The full InChI is InChI=1S/C10H5Cl2F3O2.Na/c11-6-1-5(2-7(12)3-6)8(16)4-9(17)10(13,14)15;/h1-4,16H;/q;+1/p-1/b8-4-;.
What are the key properties of sodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate?
sodium (Z)-1-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-oxobut-1-en-1-olate has a molecular weight of 307.03 g/mol, XLogP of -0.17, 2 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)-4,4,4-trifluoro-3-oxobut-1-en-1-olate is sourced from PubChem (CID 23708699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).