4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

C13H14F7O8S- — CID 140614401

IUPAC4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
SMILESC=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H15F7O8S/c1-4-26-9(22)11(12(16,17)18,28-8(21)7(2)3)27-6-5-10(14,15)13(19,20)29(23,24)25/h2,4-6H2,1,3H3,(H,23,24,25)/p-1
InChIKeySMCGQEFAUBDALO-UHFFFAOYSA-M
MW463.30 g/mol
LogP2.11
Rot. Bonds10

About 4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (PubChem CID 140614401) has the molecular formula C13H14F7O8S- and a molecular weight of 463.30 g/mol. Its IUPAC name is 4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

Molecular Properties

Compound Name4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
PubChem CID140614401
Molecular FormulaC13H14F7O8S-
Molecular Weight463.30 g/mol
Exact Mass463.03
IUPAC Name4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
SMILESC=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H15F7O8S/c1-4-26-9(22)11(12(16,17)18,28-8(21)7(2)3)27-6-5-10(14,15)13(19,20)29(23,24)25/h2,4-6H2,1,3H3,(H,23,24,25)/p-1
InChIKeySMCGQEFAUBDALO-UHFFFAOYSA-M
XLogP2.11
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate
CID 140613983
4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140614641
6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 176875312
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate
CID 140614112
6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614654
5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140614440
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-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate
CID 140614621
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-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(propylamino)propan-2-yl]oxypentane-1-sulfonate
CID 140614347
5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140614738
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid
CID 157238380

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
The IUPAC name of 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) is 4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.
What is the SMILES notation for 4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
The canonical SMILES for 4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is C=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCC)C(F)(F)F.
What is the InChIKey of 4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
The InChIKey is SMCGQEFAUBDALO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15F7O8S/c1-4-26-9(22)11(12(16,17)18,28-8(21)7(2)3)27-6-5-10(14,15)13(19,20)29(23,24)25/h2,4-6H2,1,3H3,(H,23,24,25)/p-1.
What are the key properties of 4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate has a molecular weight of 463.30 g/mol, XLogP of 2.11, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is sourced from PubChem (CID 140614401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).