1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid

C13H12F6O9S — CID 88989706

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid
SMILESO=C(COC(=O)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O)OC1CCC2CC1OC2=O
InChIInChI=1S/C13H12F6O9S/c14-12(15,16)11(13(17,18)19,29(23,24)25)10(22)26-4-8(20)27-6-2-1-5-3-7(6)28-9(5)21/h5-7H,1-4H2,(H,23,24,25)
InChIKeyHLZKEPRZGUTLFA-UHFFFAOYSA-N
MW458.29 g/mol
LogP0.92
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid

1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid (PubChem CID 88989706) has the molecular formula C13H12F6O9S and a molecular weight of 458.29 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid
PubChem CID88989706
Molecular FormulaC13H12F6O9S
Molecular Weight458.29 g/mol
Exact Mass458.01
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid
SMILESO=C(COC(=O)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O)OC1CCC2CC1OC2=O
InChIInChI=1S/C13H12F6O9S/c14-12(15,16)11(13(17,18)19,29(23,24)25)10(22)26-4-8(20)27-6-2-1-5-3-7(6)28-9(5)21/h5-7H,1-4H2,(H,23,24,25)
InChIKeyHLZKEPRZGUTLFA-UHFFFAOYSA-N
XLogP0.92
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

1,1-difluoro-2-oxo-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]ethanesulfonic acid
CID 88566764
[2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate
CID 163709236
[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate
CID 147336023
[2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate
CID 58264780
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate
CID 59616175
methane;[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate;tetrakis([2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 161102715
2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 87141747
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate
CID 70791219
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2,2-dimethylbutanoate
CID 158907403
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
[2-[(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3-prop-2-enoyloxypropanoate;[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2-methylprop-2-enoate;[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] prop-2-enoate;[3-oxo-3-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propyl] 2-methylprop-2-enoate
CID 160622338
[1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate
CID 70671929

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid (CID 88989706) is 1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid is O=C(COC(=O)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O)OC1CCC2CC1OC2=O.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid?
The InChIKey is HLZKEPRZGUTLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6O9S/c14-12(15,16)11(13(17,18)19,29(23,24)25)10(22)26-4-8(20)27-6-2-1-5-3-7(6)28-9(5)21/h5-7H,1-4H2,(H,23,24,25).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid?
1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid has a molecular weight of 458.29 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid is sourced from PubChem (CID 88989706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).