2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid

C14H8F4O8S — CID 176874314

IUPAC2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid
SMILESO=C(OC1C2CC3C(=O)OC1C3O2)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C14H8F4O8S/c15-5-4(6(16)8(18)12(7(5)17)27(21,22)23)14(20)25-10-3-1-2-9(24-3)11(10)26-13(2)19/h2-3,9-11H,1H2,(H,21,22,23)
InChIKeyWFRRQWUILLVVFF-UHFFFAOYSA-N
MW412.27 g/mol
LogP0.73
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid

2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid (PubChem CID 176874314) has the molecular formula C14H8F4O8S and a molecular weight of 412.27 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid
PubChem CID176874314
Molecular FormulaC14H8F4O8S
Molecular Weight412.27 g/mol
Exact Mass411.99
IUPAC Name2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid
SMILESO=C(OC1C2CC3C(=O)OC1C3O2)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C14H8F4O8S/c15-5-4(6(16)8(18)12(7(5)17)27(21,22)23)14(20)25-10-3-1-2-9(24-3)11(10)26-13(2)19/h2-3,9-11H,1H2,(H,21,22,23)
InChIKeyWFRRQWUILLVVFF-UHFFFAOYSA-N
XLogP0.73
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
CID 59229022
1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid
CID 131970481
1,1,2,2-tetrafluoro-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate
CID 140639455
[4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 171721641
2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 59539834
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate
CID 89188635
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2-methylprop-2-enoate
CID 59476787
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2,3-dimethylbutanoate
CID 148987769
3-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-4-propylcyclohexane-1-sulfonic acid
CID 158509880
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59344447
[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylbutanoate
CID 59554769
2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 118968625

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid (CID 176874314) is 2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid is O=C(OC1C2CC3C(=O)OC1C3O2)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid?
The InChIKey is WFRRQWUILLVVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4O8S/c15-5-4(6(16)8(18)12(7(5)17)27(21,22)23)14(20)25-10-3-1-2-9(24-3)11(10)26-13(2)19/h2-3,9-11H,1H2,(H,21,22,23).
What are the key properties of 2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid has a molecular weight of 412.27 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 176874314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).