1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid

C11H9F9O8S — CID 161079237

IUPAC1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid
SMILESC=C(F)C(=O)OC(OCC(F)(F)S(=O)(=O)O)(C(=O)OC(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F9O8S/c1-4(12)6(21)28-9(11(18,19)20,7(22)27-5(2)10(15,16)17)26-3-8(13,14)29(23,24)25/h5H,1,3H2,2H3,(H,23,24,25)
InChIKeyALNMHGMHGAGRFM-UHFFFAOYSA-N
MW472.23 g/mol
LogP2.26
Rot. Bonds8

About 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid

1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid (PubChem CID 161079237) has the molecular formula C11H9F9O8S and a molecular weight of 472.23 g/mol. Its IUPAC name is 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid
PubChem CID161079237
Molecular FormulaC11H9F9O8S
Molecular Weight472.23 g/mol
Exact Mass471.99
IUPAC Name1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid
SMILESC=C(F)C(=O)OC(OCC(F)(F)S(=O)(=O)O)(C(=O)OC(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F9O8S/c1-4(12)6(21)28-9(11(18,19)20,7(22)27-5(2)10(15,16)17)26-3-8(13,14)29(23,24)25/h5H,1,3H2,2H3,(H,23,24,25)
InChIKeyALNMHGMHGAGRFM-UHFFFAOYSA-N
XLogP2.26
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid
CID 157238380
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]oxyethanesulfonic acid
CID 140614168
1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate
CID 140614005
1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxy-3-(1,1,1-trifluoropropan-2-ylamino)propan-2-yl]oxyethanesulfonic acid
CID 158298860
2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 140614194
1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate
CID 140614264
1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate
CID 140614483
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
2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 140614037
1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate
CID 140614302
1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid
CID 58352275
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

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-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid (CID 161079237) is 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid is C=C(F)C(=O)OC(OCC(F)(F)S(=O)(=O)O)(C(=O)OC(C)C(F)(F)F)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-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid?
The InChIKey is ALNMHGMHGAGRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F9O8S/c1-4(12)6(21)28-9(11(18,19)20,7(22)27-5(2)10(15,16)17)26-3-8(13,14)29(23,24)25/h5H,1,3H2,2H3,(H,23,24,25).
What are the key properties of 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid?
1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid has a molecular weight of 472.23 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxyethanesulfonic acid is sourced from PubChem (CID 161079237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).