1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate

C19H23F2O9S- — CID 140618189

IUPAC1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate
SMILESO=C(OCCC(F)(F)S(=O)(=O)[O-])C1CCCCC1C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C19H24F2O9S/c20-19(21,31(25,26)27)5-6-28-16(22)10-3-1-2-4-11(10)17(23)29-14-9-7-12-13(8-9)18(24)30-15(12)14/h9-15H,1-8H2,(H,25,26,27)/p-1
InChIKeyPLHPHPSYAVGODA-UHFFFAOYSA-M
MW465.45 g/mol
LogP1.36
Rot. Bonds7

About 1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate

1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate (PubChem CID 140618189) has the molecular formula C19H23F2O9S- and a molecular weight of 465.45 g/mol. Its IUPAC name is 1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate
PubChem CID140618189
Molecular FormulaC19H23F2O9S-
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate
SMILESO=C(OCCC(F)(F)S(=O)(=O)[O-])C1CCCCC1C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C19H24F2O9S/c20-19(21,31(25,26)27)5-6-28-16(22)10-3-1-2-4-11(10)17(23)29-14-9-7-12-13(8-9)18(24)30-15(12)14/h9-15H,1-8H2,(H,25,26,27)/p-1
InChIKeyPLHPHPSYAVGODA-UHFFFAOYSA-M
XLogP1.36
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate with MolForge

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Related Compounds

1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate
CID 140620807
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate
CID 118084913
2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate
CID 122661260
1,1,1-trifluoro-3-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxypropane-2-sulfonate
CID 140620795
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonoperoxoic acid
CID 147640094
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium)
CID 157366139
1,1,1,2-tetrafluoro-3-oxo-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]propane-2-sulfonic acid
CID 88566766
1,1,2,2-tetrafluoro-4-[2-methyl-4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butan-2-yl]oxybutane-1-sulfonic acid
CID 176875293
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]acetate
CID 162450997
1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid
CID 88573674
6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 156681644

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate (CID 140618189) is 1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate is O=C(OCCC(F)(F)S(=O)(=O)[O-])C1CCCCC1C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate?
The InChIKey is PLHPHPSYAVGODA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24F2O9S/c20-19(21,31(25,26)27)5-6-28-16(22)10-3-1-2-4-11(10)17(23)29-14-9-7-12-13(8-9)18(24)30-15(12)14/h9-15H,1-8H2,(H,25,26,27)/p-1.
What are the key properties of 1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate?
1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate has a molecular weight of 465.45 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 140618189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).