6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid

C14H17F7O8S — CID 140614582

IUPAC6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid
SMILESC=CC(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H17F7O8S/c1-3-9(22)29-12(13(17,18)19,10(23)27-4-2)28-8-6-5-7-11(15,16)14(20,21)30(24,25)26/h3H,1,4-8H2,2H3,(H,24,25,26)
InChIKeyFIAIFCQKOUWVHJ-UHFFFAOYSA-N
MW478.34 g/mol
LogP2.84
Rot. Bonds12

About 6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid

6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid (PubChem CID 140614582) has the molecular formula C14H17F7O8S and a molecular weight of 478.34 g/mol. Its IUPAC name is 6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid.

Molecular Properties

Compound Name6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid
PubChem CID140614582
Molecular FormulaC14H17F7O8S
Molecular Weight478.34 g/mol
Exact Mass478.05
IUPAC Name6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid
SMILESC=CC(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H17F7O8S/c1-3-9(22)29-12(13(17,18)19,10(23)27-4-2)28-8-6-5-7-11(15,16)14(20,21)30(24,25)26/h3H,1,4-8H2,2H3,(H,24,25,26)
InChIKeyFIAIFCQKOUWVHJ-UHFFFAOYSA-N
XLogP2.84
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

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-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate
CID 140613951
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid
CID 140614622
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-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid
CID 161369056
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-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate
CID 140614486
4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 138551319
4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 89094414
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
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
tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate
CID 88552012

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid?
The IUPAC name of 6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid (CID 140614582) is 6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid.
What is the SMILES notation for 6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid?
The canonical SMILES for 6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid is C=CC(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of 6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid?
The InChIKey is FIAIFCQKOUWVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F7O8S/c1-3-9(22)29-12(13(17,18)19,10(23)27-4-2)28-8-6-5-7-11(15,16)14(20,21)30(24,25)26/h3H,1,4-8H2,2H3,(H,24,25,26).
What are the key properties of 6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid?
6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid has a molecular weight of 478.34 g/mol, XLogP of 2.84, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid is sourced from PubChem (CID 140614582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).