methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate

C10H4F14O3S — CID 12642883

IUPACmethyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(SC(F)(C(F)(F)F)C(F)(F)F)C(=O)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H4F14O3S/c1-27-4(26)2(28-6(12,9(19,20)21)10(22,23)24)3(25)5(11,7(13,14)15)8(16,17)18/h2H,1H3
InChIKeyFBAKDWQNBJDXCM-UHFFFAOYSA-N
MW470.18 g/mol
LogP4.45
Rot. Bonds5

About methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate

methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate (PubChem CID 12642883) has the molecular formula C10H4F14O3S and a molecular weight of 470.18 g/mol. Its IUPAC name is methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate
PubChem CID12642883
Molecular FormulaC10H4F14O3S
Molecular Weight470.18 g/mol
Exact Mass469.97
IUPAC Namemethyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(SC(F)(C(F)(F)F)C(F)(F)F)C(=O)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H4F14O3S/c1-27-4(26)2(28-6(12,9(19,20)21)10(22,23)24)3(25)5(11,7(13,14)15)8(16,17)18/h2H,1H3
InChIKeyFBAKDWQNBJDXCM-UHFFFAOYSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.18
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate with MolForge

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Related Compounds

Methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3,3-dimethoxy-4-(trifluoromethyl)pentanoate
CID 12642882
Ethyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
CID 18434481
Methyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
CID 18434716
Propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
CID 18434742
Propan-2-yl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
CID 140460937
Methyl 3-fluoro-4-oxothiane-3-carboxylate
CID 105445777

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate?
The IUPAC name of methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate (CID 12642883) is methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate?
The canonical SMILES for methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate is COC(=O)C(SC(F)(C(F)(F)F)C(F)(F)F)C(=O)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate?
The InChIKey is FBAKDWQNBJDXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F14O3S/c1-27-4(26)2(28-6(12,9(19,20)21)10(22,23)24)3(25)5(11,7(13,14)15)8(16,17)18/h2H,1H3.
What are the key properties of methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate?
methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate has a molecular weight of 470.18 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate is sourced from PubChem (CID 12642883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).