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

C11H9F4O8S- — CID 140639455

IUPAC1,1,2,2-tetrafluoro-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate
SMILESO=C(CC(F)(F)C(F)(F)S(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C11H10F4O8S/c12-10(13,11(14,15)24(18,19)20)2-5(16)22-7-4-1-3-6(21-4)8(7)23-9(3)17/h3-4,6-8H,1-2H2,(H,18,19,20)/p-1
InChIKeyQQHZRZRVGXFXLO-UHFFFAOYSA-M
MW377.24 g/mol
LogP-0.23
Rot. Bonds5

About 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

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 (PubChem CID 140639455) has the molecular formula C11H9F4O8S- and a molecular weight of 377.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate
PubChem CID140639455
Molecular FormulaC11H9F4O8S-
Molecular Weight377.24 g/mol
Exact Mass377.00
IUPAC Name1,1,2,2-tetrafluoro-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate
SMILESO=C(CC(F)(F)C(F)(F)S(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C11H10F4O8S/c12-10(13,11(14,15)24(18,19)20)2-5(16)22-7-4-1-3-6(21-4)8(7)23-9(3)17/h3-4,6-8H,1-2H2,(H,18,19,20)/p-1
InChIKeyQQHZRZRVGXFXLO-UHFFFAOYSA-M
XLogP-0.23
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
[4-oxo-4-[[(1S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 89132989
[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylbutanoate
CID 59554769
2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid
CID 176874314
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate
CID 156684603
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59344447
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 59554771
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2,3-dimethylbutanoate
CID 148987769
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
[4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 171721641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC(F)(F)C(F)(F)S(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3O2.
What is the InChIKey of 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?
The InChIKey is QQHZRZRVGXFXLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F4O8S/c12-10(13,11(14,15)24(18,19)20)2-5(16)22-7-4-1-3-6(21-4)8(7)23-9(3)17/h3-4,6-8H,1-2H2,(H,18,19,20)/p-1.
What are the key properties of 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?
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 has a molecular weight of 377.24 g/mol, XLogP of -0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140639455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).