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

C11H11F8NO7S — CID 158298860

IUPAC1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxy-3-(1,1,1-trifluoropropan-2-ylamino)propan-2-yl]oxyethanesulfonic acid
SMILESC=CC(=O)OC(OCC(F)(F)S(=O)(=O)O)(C(=O)NC(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H11F8NO7S/c1-3-6(21)27-9(11(17,18)19,7(22)20-5(2)10(14,15)16)26-4-8(12,13)28(23,24)25/h3,5H,1,4H2,2H3,(H,20,22)(H,23,24,25)
InChIKeyLETDOUXCDJERMG-UHFFFAOYSA-N
MW453.26 g/mol
LogP1.54
Rot. Bonds8

About 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

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 (PubChem CID 158298860) has the molecular formula C11H11F8NO7S and a molecular weight of 453.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxy-3-(1,1,1-trifluoropropan-2-ylamino)propan-2-yl]oxyethanesulfonic acid
PubChem CID158298860
Molecular FormulaC11H11F8NO7S
Molecular Weight453.26 g/mol
Exact Mass453.01
IUPAC Name1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxy-3-(1,1,1-trifluoropropan-2-ylamino)propan-2-yl]oxyethanesulfonic acid
SMILESC=CC(=O)OC(OCC(F)(F)S(=O)(=O)O)(C(=O)NC(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H11F8NO7S/c1-3-6(21)27-9(11(17,18)19,7(22)20-5(2)10(14,15)16)26-4-8(12,13)28(23,24)25/h3,5H,1,4H2,2H3,(H,20,22)(H,23,24,25)
InChIKeyLETDOUXCDJERMG-UHFFFAOYSA-N
XLogP1.54
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.26
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[2-(2,2-Difluoro-2-sulfanylethoxy)-3-(ethylamino)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-fluoroprop-2-enoate
CID 88551665
[2-(2,2-Difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] 2-fluoroprop-2-enoate
CID 88551671
[2-(2,2-Difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 88551695
[1-Oxo-1-(propylamino)-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propan-2-yl] prop-2-enoate
CID 88551921
[2-(3,3-Difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate
CID 88551954
[2-(3,3-Difluoro-3-sulfanylpropoxy)-3-(ethylamino)-1,1,1-trifluoro-3-oxopropan-2-yl] prop-2-enoate
CID 88551976
[2-(3,3-Difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(3,3,3-trifluoropropylamino)propan-2-yl] prop-2-enoate
CID 88552029
1,1-Difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(methylamino)-3-oxopropan-2-yl]oxypropane-1-sulfonic acid
CID 89745670
3-[3-(Butylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 89745671
3-[3-(Tert-butylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 89745672
1,1-Difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(propan-2-ylamino)propan-2-yl]oxypropane-1-sulfonic acid
CID 89745674
3-[3-(Ethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 89745675

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OC(OCC(F)(F)S(=O)(=O)O)(C(=O)NC(C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is LETDOUXCDJERMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F8NO7S/c1-3-6(21)27-9(11(17,18)19,7(22)20-5(2)10(14,15)16)26-4-8(12,13)28(23,24)25/h3,5H,1,4H2,2H3,(H,20,22)(H,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 453.26 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158298860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).