1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate

C13H12F7O9S- — CID 140614740

IUPAC1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate
SMILESC=CC(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCC(C)=O)C(F)(F)F
InChIInChI=1S/C13H13F7O9S/c1-3-8(22)29-11(12(16,17)18,9(23)27-6-7(2)21)28-5-4-10(14,15)13(19,20)30(24,25)26/h3H,1,4-6H2,2H3,(H,24,25,26)/p-1
InChIKeyZBLSWDCXOPDULO-UHFFFAOYSA-M
MW477.28 g/mol
LogP1.29
Rot. Bonds11

About 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate (PubChem CID 140614740) has the molecular formula C13H12F7O9S- and a molecular weight of 477.28 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate
PubChem CID140614740
Molecular FormulaC13H12F7O9S-
Molecular Weight477.28 g/mol
Exact Mass477.01
IUPAC Name1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate
SMILESC=CC(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCC(C)=O)C(F)(F)F
InChIInChI=1S/C13H13F7O9S/c1-3-8(22)29-11(12(16,17)18,9(23)27-6-7(2)21)28-5-4-10(14,15)13(19,20)30(24,25)26/h3H,1,4-6H2,2H3,(H,24,25,26)/p-1
InChIKeyZBLSWDCXOPDULO-UHFFFAOYSA-M
XLogP1.29
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.28
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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
4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140614459
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
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
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
6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 176875312
tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate
CID 88552012
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
1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate
CID 140614302
3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614688
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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate?
The IUPAC name of 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) is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate is C=CC(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCC(C)=O)C(F)(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate?
The InChIKey is ZBLSWDCXOPDULO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13F7O9S/c1-3-8(22)29-11(12(16,17)18,9(23)27-6-7(2)21)28-5-4-10(14,15)13(19,20)30(24,25)26/h3H,1,4-6H2,2H3,(H,24,25,26)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate?
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate has a molecular weight of 477.28 g/mol, XLogP of 1.29, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate is sourced from PubChem (CID 140614740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).