cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate

C9H3Cl2CsF4O3 — CID 134828496

IUPACcesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate
SMILESO=C([O-])C(F)(F)C(F)(F)Oc1ccc(Cl)cc1Cl.[Cs+]
InChIInChI=1S/C9H4Cl2F4O3.Cs/c10-4-1-2-6(5(11)3-4)18-9(14,15)8(12,13)7(16)17;/h1-3H,(H,16,17);/q;+1/p-1
InChIKeyZXGHXAZLZMXFEL-UHFFFAOYSA-M
MW438.92 g/mol
LogP-0.65
Rot. Bonds4

About cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate

cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate (PubChem CID 134828496) has the molecular formula C9H3Cl2CsF4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate.

Molecular Properties

Compound Namecesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate
PubChem CID134828496
Molecular FormulaC9H3Cl2CsF4O3
Molecular Weight438.92 g/mol
Exact Mass437.84
IUPAC Namecesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate
SMILESO=C([O-])C(F)(F)C(F)(F)Oc1ccc(Cl)cc1Cl.[Cs+]
InChIInChI=1S/C9H4Cl2F4O3.Cs/c10-4-1-2-6(5(11)3-4)18-9(14,15)8(12,13)7(16)17;/h1-3H,(H,16,17);/q;+1/p-1
InChIKeyZXGHXAZLZMXFEL-UHFFFAOYSA-M
XLogP-0.65
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dichlorophenoxy)-1,1,2,2-tetrafluoroethyl]-trimethylsilane
CID 154731418
disodium bis(2-(2,4-dichlorophenoxy)acetate)
CID 66727836
1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
CID 174687505
2-(2,4-dichlorophenoxy)propan-2-amine
CID 56841846
azanium 2-(2,4-dichlorophenoxy)propanoate
CID 21219600
4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate
CID 57371473
3-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzoyl chloride
CID 19913440
2-(2,4-dichlorophenoxy)-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 17376907
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 171367561
2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid
CID 43651868
5-chloro-2-[difluoro(phosphanyl)methoxy]benzoic acid
CID 167055994
amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927

Frequently Asked Questions

What is the IUPAC name of cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate?
The IUPAC name of cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate (CID 134828496) is cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate.
What is the SMILES notation for cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate?
The canonical SMILES for cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate is O=C([O-])C(F)(F)C(F)(F)Oc1ccc(Cl)cc1Cl.[Cs+].
What is the InChIKey of cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate?
The InChIKey is ZXGHXAZLZMXFEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H4Cl2F4O3.Cs/c10-4-1-2-6(5(11)3-4)18-9(14,15)8(12,13)7(16)17;/h1-3H,(H,16,17);/q;+1/p-1.
What are the key properties of cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate?
cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate has a molecular weight of 438.92 g/mol, XLogP of -0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate is sourced from PubChem (CID 134828496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).