6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate

C13H16F7O8S- — CID 176875312

IUPAC6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
SMILESCCOC(=O)C(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(OC(C)=O)C(F)(F)F
InChIInChI=1S/C13H17F7O8S/c1-3-26-9(22)11(12(16,17)18,28-8(2)21)27-7-5-4-6-10(14,15)13(19,20)29(23,24)25/h3-7H2,1-2H3,(H,23,24,25)/p-1
InChIKeyXZWSMYQYIXUDCV-UHFFFAOYSA-M
MW465.32 g/mol
LogP2.33
Rot. Bonds11

About 6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate

6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate (PubChem CID 176875312) has the molecular formula C13H16F7O8S- and a molecular weight of 465.32 g/mol. Its IUPAC name is 6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate.

Molecular Properties

Compound Name6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
PubChem CID176875312
Molecular FormulaC13H16F7O8S-
Molecular Weight465.32 g/mol
Exact Mass465.05
IUPAC Name6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
SMILESCCOC(=O)C(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(OC(C)=O)C(F)(F)F
InChIInChI=1S/C13H17F7O8S/c1-3-26-9(22)11(12(16,17)18,28-8(2)21)27-7-5-4-6-10(14,15)13(19,20)29(23,24)25/h3-7H2,1-2H3,(H,23,24,25)/p-1
InChIKeyXZWSMYQYIXUDCV-UHFFFAOYSA-M
XLogP2.33
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.32
LogP ≤ 52.33
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': '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
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
1,1,2,2-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-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate
CID 140613983
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
6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 159049689
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-3-(2-methylpropoxy)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate
CID 140614455
6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614654
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]oxypentane-1-sulfonate
CID 140613982
6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614286
5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140613921

Frequently Asked Questions

What is the IUPAC name of 6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?
The IUPAC name of 6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate (CID 176875312) is 6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate.
What is the SMILES notation for 6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?
The canonical SMILES for 6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate is CCOC(=O)C(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(OC(C)=O)C(F)(F)F.
What is the InChIKey of 6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?
The InChIKey is XZWSMYQYIXUDCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17F7O8S/c1-3-26-9(22)11(12(16,17)18,28-8(2)21)27-7-5-4-6-10(14,15)13(19,20)29(23,24)25/h3-7H2,1-2H3,(H,23,24,25)/p-1.
What are the key properties of 6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?
6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate has a molecular weight of 465.32 g/mol, XLogP of 2.33, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate is sourced from PubChem (CID 176875312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).