methyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate

C10H11F5O4S — CID 539503

IUPACmethyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(C(F)(F)F)C(F)(F)SC(C(C)=O)C(C)=O
InChIInChI=1S/C10H11F5O4S/c1-4(16)6(5(2)17)20-10(14,15)7(8(18)19-3)9(11,12)13/h6-7H,1-3H3
InChIKeyUHBCHPAABXCBQC-UHFFFAOYSA-N
MW322.25 g/mol
LogP2.21
Rot. Bonds6

About methyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate

methyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate (PubChem CID 539503) has the molecular formula C10H11F5O4S and a molecular weight of 322.25 g/mol. Its IUPAC name is methyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate
PubChem CID539503
Molecular FormulaC10H11F5O4S
Molecular Weight322.25 g/mol
Exact Mass322.03
IUPAC Namemethyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(C(F)(F)F)C(F)(F)SC(C(C)=O)C(C)=O
InChIInChI=1S/C10H11F5O4S/c1-4(16)6(5(2)17)20-10(14,15)7(8(18)19-3)9(11,12)13/h6-7H,1-3H3
InChIKeyUHBCHPAABXCBQC-UHFFFAOYSA-N
XLogP2.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate (CID 539503) is methyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate is COC(=O)C(C(F)(F)F)C(F)(F)SC(C(C)=O)C(C)=O.
What is the InChIKey of methyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate?
The InChIKey is UHBCHPAABXCBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5O4S/c1-4(16)6(5(2)17)20-10(14,15)7(8(18)19-3)9(11,12)13/h6-7H,1-3H3.
What are the key properties of methyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate?
methyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate has a molecular weight of 322.25 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-dioxopentan-3-ylsulfanyl(difluoro)methyl]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 539503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).