[1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate

C14H18F4O6S — CID 88551849

IUPAC[1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(OCCC(F)(F)C(F)(F)S)C(=O)OCC(C)=O
InChIInChI=1S/C14H18F4O6S/c1-8(2)10(20)24-12(4,11(21)22-7-9(3)19)23-6-5-13(15,16)14(17,18)25/h25H,1,5-7H2,2-4H3
InChIKeyXQTQZRKNADRVLT-UHFFFAOYSA-N
MW390.35 g/mol
LogP2.52
Rot. Bonds10

About [1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate

[1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate (PubChem CID 88551849) has the molecular formula C14H18F4O6S and a molecular weight of 390.35 g/mol. Its IUPAC name is [1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate
PubChem CID88551849
Molecular FormulaC14H18F4O6S
Molecular Weight390.35 g/mol
Exact Mass390.08
IUPAC Name[1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(OCCC(F)(F)C(F)(F)S)C(=O)OCC(C)=O
InChIInChI=1S/C14H18F4O6S/c1-8(2)10(20)24-12(4,11(21)22-7-9(3)19)23-6-5-13(15,16)14(17,18)25/h25H,1,5-7H2,2-4H3
InChIKeyXQTQZRKNADRVLT-UHFFFAOYSA-N
XLogP2.52
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,2-difluoro-2-sulfanylethoxy)-1-ethoxy-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 88551950
2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 89309082
4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140614401
1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate
CID 140614302
tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate
CID 88552012
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate
CID 140614740
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropoxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid
CID 140614604
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate
CID 88551658
tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 20615533
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate (CID 88551849) is [1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(OCCC(F)(F)C(F)(F)S)C(=O)OCC(C)=O.
What is the InChIKey of [1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is XQTQZRKNADRVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4O6S/c1-8(2)10(20)24-12(4,11(21)22-7-9(3)19)23-6-5-13(15,16)14(17,18)25/h25H,1,5-7H2,2-4H3.
What are the key properties of [1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate?
[1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 390.35 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-oxopropoxy)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 88551849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).