1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid

C16H20F4O10S — CID 162504091

IUPAC1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid
SMILESCC(C)(O)C1C2OC3C(OC(=O)C31)C2OCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H20F4O10S/c1-14(2,23)8-7-9-12(30-13(7)22)11(10(8)29-9)28-5-6(21)27-4-3-15(17,18)16(19,20)31(24,25)26/h7-12,23H,3-5H2,1-2H3,(H,24,25,26)
InChIKeyWUNNEGNVPSQBGZ-UHFFFAOYSA-N
MW480.39 g/mol
LogP0.13
Rot. Bonds9

About 1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid

1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid (PubChem CID 162504091) has the molecular formula C16H20F4O10S and a molecular weight of 480.39 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid
PubChem CID162504091
Molecular FormulaC16H20F4O10S
Molecular Weight480.39 g/mol
Exact Mass480.07
IUPAC Name1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid
SMILESCC(C)(O)C1C2OC3C(OC(=O)C31)C2OCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H20F4O10S/c1-14(2,23)8-7-9-12(30-13(7)22)11(10(8)29-9)28-5-6(21)27-4-3-15(17,18)16(19,20)31(24,25)26/h7-12,23H,3-5H2,1-2H3,(H,24,25,26)
InChIKeyWUNNEGNVPSQBGZ-UHFFFAOYSA-N
XLogP0.13
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid with MolForge

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Related Compounds

1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid
CID 163524849
1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonate
CID 162504000
1,1,2,2-tetrafluoro-4-[2-[[9-(3-hydroxypentan-3-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonate
CID 162504068
4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 156681656
1,1-difluoro-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxypropane-1-sulfonic acid
CID 163709312
1,1-difluoro-2-hydroxy-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxyethanesulfonic acid
CID 166895802
4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 154598383
1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate
CID 154598390
4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 156681655
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
4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybenzenesulfonic acid
CID 164731934
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid (CID 162504091) is 1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid is CC(C)(O)C1C2OC3C(OC(=O)C31)C2OCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid?
The InChIKey is WUNNEGNVPSQBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4O10S/c1-14(2,23)8-7-9-12(30-13(7)22)11(10(8)29-9)28-5-6(21)27-4-3-15(17,18)16(19,20)31(24,25)26/h7-12,23H,3-5H2,1-2H3,(H,24,25,26).
What are the key properties of 1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid?
1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid has a molecular weight of 480.39 g/mol, XLogP of 0.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid is sourced from PubChem (CID 162504091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).