1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate

C13H13F8O8S- — CID 140614167

IUPAC1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate
SMILESC=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F8O8S/c1-6(12(16,17)18)7(22)28-11(13(19,20)21,8(23)29-9(2,3)4)27-5-10(14,15)30(24,25)26/h1,5H2,2-4H3,(H,24,25,26)/p-1
InChIKeyQXYFYOKGZXJOOR-UHFFFAOYSA-M
MW481.29 g/mol
LogP2.40
Rot. Bonds7

About 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate

1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate (PubChem CID 140614167) has the molecular formula C13H13F8O8S- and a molecular weight of 481.29 g/mol. Its IUPAC name is 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate
PubChem CID140614167
Molecular FormulaC13H13F8O8S-
Molecular Weight481.29 g/mol
Exact Mass481.02
IUPAC Name1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate
SMILESC=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F8O8S/c1-6(12(16,17)18)7(22)28-11(13(19,20)21,8(23)29-9(2,3)4)27-5-10(14,15)30(24,25)26/h1,5H2,2-4H3,(H,24,25,26)/p-1
InChIKeyQXYFYOKGZXJOOR-UHFFFAOYSA-M
XLogP2.40
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 52.40
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-Difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonate
CID 58352280
1,1-Difluoro-2-[3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propanoyl]oxyethanesulfonic acid
CID 58352281
1,1-Difluoro-2-[2-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonate
CID 58352289
Sodium 2-[(methacryloyloxy)acetoxy]-1,1-difluoroethanesulfonate
CID 58352295
1,1-Difluoro-2-[2-(2-fluoroprop-2-enoyloxy)propanoyloxy]ethanesulfonate
CID 58352312
1,1-Difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate
CID 58352324
Difluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate
CID 58491387
1,1,3,3,3-Pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate
CID 59222759
1,1,3,3,3-Pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonic acid
CID 59222760
1,1,3,3,3-Pentafluoro-2-[2-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate
CID 59222767
[2-(2,2-Difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylprop-2-enoate
CID 88551778
[2-(2,2-Difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate
CID 88551789

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate (CID 140614167) is 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate is C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate?
The InChIKey is QXYFYOKGZXJOOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14F8O8S/c1-6(12(16,17)18)7(22)28-11(13(19,20)21,8(23)29-9(2,3)4)27-5-10(14,15)30(24,25)26/h1,5H2,2-4H3,(H,24,25,26)/p-1.
What are the key properties of 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate?
1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate has a molecular weight of 481.29 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate is sourced from PubChem (CID 140614167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).