1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid

C14H13F5O9S — CID 58091921

IUPAC1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid
SMILESO=C(COC(=O)C1C2CC3OC(=O)C1C3C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H13F5O9S/c15-13(16,17)12(14(18,19)29(23,24)25)28-7(20)3-26-10(21)8-4-1-5-6(2-4)27-11(22)9(5)8/h4-6,8-9,12H,1-3H2,(H,23,24,25)
InChIKeyXEWFHMLIKQTYSL-UHFFFAOYSA-N
MW452.31 g/mol
LogP0.68
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid (PubChem CID 58091921) has the molecular formula C14H13F5O9S and a molecular weight of 452.31 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid
PubChem CID58091921
Molecular FormulaC14H13F5O9S
Molecular Weight452.31 g/mol
Exact Mass452.02
IUPAC Name1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid
SMILESO=C(COC(=O)C1C2CC3OC(=O)C1C3C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H13F5O9S/c15-13(16,17)12(14(18,19)29(23,24)25)28-7(20)3-26-10(21)8-4-1-5-6(2-4)27-11(22)9(5)8/h4-6,8-9,12H,1-3H2,(H,23,24,25)
InChIKeyXEWFHMLIKQTYSL-UHFFFAOYSA-N
XLogP0.68
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 50.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid (CID 58091921) is 1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid is O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid?
The InChIKey is XEWFHMLIKQTYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5O9S/c15-13(16,17)12(14(18,19)29(23,24)25)28-7(20)3-26-10(21)8-4-1-5-6(2-4)27-11(22)9(5)8/h4-6,8-9,12H,1-3H2,(H,23,24,25).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid has a molecular weight of 452.31 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyacetyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 58091921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).