1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate

C12H11F6O8S- — CID 140614653

IUPAC1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate
SMILESC=CCOC(=O)C(OCCC(F)(F)S(=O)(=O)[O-])(OC(=O)C(=C)F)C(F)(F)F
InChIInChI=1S/C12H12F6O8S/c1-3-5-24-9(20)11(12(16,17)18,26-8(19)7(2)13)25-6-4-10(14,15)27(21,22)23/h3H,1-2,4-6H2,(H,21,22,23)/p-1
InChIKeyZERSGGSMAYOPOT-UHFFFAOYSA-M
MW429.27 g/mol
LogP1.55
Rot. Bonds10

About 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate

1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate (PubChem CID 140614653) has the molecular formula C12H11F6O8S- and a molecular weight of 429.27 g/mol. Its IUPAC name is 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate
PubChem CID140614653
Molecular FormulaC12H11F6O8S-
Molecular Weight429.27 g/mol
Exact Mass429.01
IUPAC Name1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate
SMILESC=CCOC(=O)C(OCCC(F)(F)S(=O)(=O)[O-])(OC(=O)C(=C)F)C(F)(F)F
InChIInChI=1S/C12H12F6O8S/c1-3-5-24-9(20)11(12(16,17)18,26-8(19)7(2)13)25-6-4-10(14,15)27(21,22)23/h3H,1-2,4-6H2,(H,21,22,23)/p-1
InChIKeyZERSGGSMAYOPOT-UHFFFAOYSA-M
XLogP1.55
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 51.55
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': 'isolated_alkene', '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

3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614503
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-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
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate
CID 140614621
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
3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614382
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-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
3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614688
6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614413
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-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(2-oxopropoxy)propan-2-yl]oxyethanesulfonate
CID 140614302

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate (CID 140614653) is 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate is C=CCOC(=O)C(OCCC(F)(F)S(=O)(=O)[O-])(OC(=O)C(=C)F)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate?
The InChIKey is ZERSGGSMAYOPOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12F6O8S/c1-3-5-24-9(20)11(12(16,17)18,26-8(19)7(2)13)25-6-4-10(14,15)27(21,22)23/h3H,1-2,4-6H2,(H,21,22,23)/p-1.
What are the key properties of 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate?
1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate has a molecular weight of 429.27 g/mol, XLogP of 1.55, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate is sourced from PubChem (CID 140614653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).