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

C17H22F4O8S — CID 176875293

IUPAC1,1,2,2-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
SMILESCC(C)(CC(=O)OC1C2CC3C(=O)OC1C3C2)OCCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H22F4O8S/c1-15(2,27-4-3-16(18,19)17(20,21)30(24,25)26)7-11(22)28-12-8-5-9-10(6-8)14(23)29-13(9)12/h8-10,12-13H,3-7H2,1-2H3,(H,24,25,26)
InChIKeyMZDVVCTVNIBPIV-UHFFFAOYSA-N
MW462.41 g/mol
LogP2.17
Rot. Bonds9

About 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

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 (PubChem CID 176875293) has the molecular formula C17H22F4O8S and a molecular weight of 462.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,2-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
PubChem CID176875293
Molecular FormulaC17H22F4O8S
Molecular Weight462.41 g/mol
Exact Mass462.10
IUPAC Name1,1,2,2-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
SMILESCC(C)(CC(=O)OC1C2CC3C(=O)OC1C3C2)OCCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H22F4O8S/c1-15(2,27-4-3-16(18,19)17(20,21)30(24,25)26)7-11(22)28-12-8-5-9-10(6-8)14(23)29-13(9)12/h8-10,12-13H,3-7H2,1-2H3,(H,24,25,26)
InChIKeyMZDVVCTVNIBPIV-UHFFFAOYSA-N
XLogP2.17
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[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 with MolForge

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Related Compounds

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
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
CID 170264720
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
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-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate
CID 140618189
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
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173
[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 163442317
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid
CID 88942514
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
CID 90328375
1,4-dioxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]butane-2-sulfonic acid
CID 155243464

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CC(=O)OC1C2CC3C(=O)OC1C3C2)OCCC(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is MZDVVCTVNIBPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4O8S/c1-15(2,27-4-3-16(18,19)17(20,21)30(24,25)26)7-11(22)28-12-8-5-9-10(6-8)14(23)29-13(9)12/h8-10,12-13H,3-7H2,1-2H3,(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 462.41 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176875293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).