1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid

C19H24F8O11S — CID 126756021

IUPAC1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid
SMILESO=C(CC(F)(F)F)OCC1(COC(O)CC(F)(F)F)COC2(CCCCC2OC(=O)C(F)(F)S(=O)(=O)O)OC1
InChIInChI=1S/C19H24F8O11S/c20-17(21,22)5-12(28)34-7-15(8-35-13(29)6-18(23,24)25)9-36-16(37-10-15)4-2-1-3-11(16)38-14(30)19(26,27)39(31,32)33/h11-12,28H,1-10H2,(H,31,32,33)
InChIKeyBNPLJGVFPNJCBB-UHFFFAOYSA-N
MW612.44 g/mol
LogP2.47
Rot. Bonds10

About 1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid (PubChem CID 126756021) has the molecular formula C19H24F8O11S and a molecular weight of 612.44 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid
PubChem CID126756021
Molecular FormulaC19H24F8O11S
Molecular Weight612.44 g/mol
Exact Mass612.09
IUPAC Name1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid
SMILESO=C(CC(F)(F)F)OCC1(COC(O)CC(F)(F)F)COC2(CCCCC2OC(=O)C(F)(F)S(=O)(=O)O)OC1
InChIInChI=1S/C19H24F8O11S/c20-17(21,22)5-12(28)34-7-15(8-35-13(29)6-18(23,24)25)9-36-16(37-10-15)4-2-1-3-11(16)38-14(30)19(26,27)39(31,32)33/h11-12,28H,1-10H2,(H,31,32,33)
InChIKeyBNPLJGVFPNJCBB-UHFFFAOYSA-N
XLogP2.47
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid (CID 126756021) is 1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid is O=C(CC(F)(F)F)OCC1(COC(O)CC(F)(F)F)COC2(CCCCC2OC(=O)C(F)(F)S(=O)(=O)O)OC1.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid?
The InChIKey is BNPLJGVFPNJCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F8O11S/c20-17(21,22)5-12(28)34-7-15(8-35-13(29)6-18(23,24)25)9-36-16(37-10-15)4-2-1-3-11(16)38-14(30)19(26,27)39(31,32)33/h11-12,28H,1-10H2,(H,31,32,33).
What are the key properties of 1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid has a molecular weight of 612.44 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[[3-[(3,3,3-trifluoro-1-hydroxypropoxy)methyl]-3-(3,3,3-trifluoropropanoyloxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl]oxy]ethanesulfonic acid is sourced from PubChem (CID 126756021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).