5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate

C13H14F7O8S- — CID 140614440

IUPAC5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
SMILESC=CC(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H15F7O8S/c1-3-8(21)28-11(12(16,17)18,9(22)26-4-2)27-7-5-6-10(14,15)13(19,20)29(23,24)25/h3H,1,4-7H2,2H3,(H,23,24,25)/p-1
InChIKeyXIACZJLNCFGDFS-UHFFFAOYSA-M
MW463.30 g/mol
LogP2.11
Rot. Bonds11

About 5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate

5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate (PubChem CID 140614440) has the molecular formula C13H14F7O8S- and a molecular weight of 463.30 g/mol. Its IUPAC name is 5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate.

Molecular Properties

Compound Name5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
PubChem CID140614440
Molecular FormulaC13H14F7O8S-
Molecular Weight463.30 g/mol
Exact Mass463.03
IUPAC Name5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
SMILESC=CC(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H15F7O8S/c1-3-8(21)28-11(12(16,17)18,9(22)26-4-2)27-7-5-6-10(14,15)13(19,20)29(23,24)25/h3H,1,4-7H2,2H3,(H,23,24,25)/p-1
InChIKeyXIACZJLNCFGDFS-UHFFFAOYSA-M
XLogP2.11
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?
The IUPAC name of 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) is 5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate.
What is the SMILES notation for 5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?
The canonical SMILES for 5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate is C=CC(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCC)C(F)(F)F.
What is the InChIKey of 5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?
The InChIKey is XIACZJLNCFGDFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15F7O8S/c1-3-8(21)28-11(12(16,17)18,9(22)26-4-2)27-7-5-6-10(14,15)13(19,20)29(23,24)25/h3H,1,4-7H2,2H3,(H,23,24,25)/p-1.
What are the key properties of 5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?
5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate has a molecular weight of 463.30 g/mol, XLogP of 2.11, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate is sourced from PubChem (CID 140614440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).