1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate

C14H9F6O8S- — CID 140614264

IUPAC1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate
SMILESC=C(F)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H10F6O8S/c1-8(15)10(21)28-13(14(18,19)20,26-7-12(16,17)29(23,24)25)11(22)27-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,23,24,25)/p-1
InChIKeyVBGDLFGEXHLVNF-UHFFFAOYSA-M
MW451.27 g/mol
LogP2.03
Rot. Bonds8

About 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate

1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate (PubChem CID 140614264) has the molecular formula C14H9F6O8S- and a molecular weight of 451.27 g/mol. Its IUPAC name is 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate
PubChem CID140614264
Molecular FormulaC14H9F6O8S-
Molecular Weight451.27 g/mol
Exact Mass450.99
IUPAC Name1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate
SMILESC=C(F)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H10F6O8S/c1-8(15)10(21)28-13(14(18,19)20,26-7-12(16,17)29(23,24)25)11(22)27-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,23,24,25)/p-1
InChIKeyVBGDLFGEXHLVNF-UHFFFAOYSA-M
XLogP2.03
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 52.03
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate (CID 140614264) is 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate is C=C(F)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)Oc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate?
The InChIKey is VBGDLFGEXHLVNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10F6O8S/c1-8(15)10(21)28-13(14(18,19)20,26-7-12(16,17)29(23,24)25)11(22)27-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,23,24,25)/p-1.
What are the key properties of 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate?
1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate has a molecular weight of 451.27 g/mol, XLogP of 2.03, 8 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-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate is sourced from PubChem (CID 140614264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).