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

C17H21F4O9S- — CID 162504000

IUPAC1,1,2,2-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
SMILESCC(C)(O)C1C2CC3C(OC(=O)C31)C2OCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C17H22F4O9S/c1-15(2,24)11-8-5-7-10(11)14(23)30-13(7)12(8)29-6-9(22)28-4-3-16(18,19)17(20,21)31(25,26)27/h7-8,10-13,24H,3-6H2,1-2H3,(H,25,26,27)/p-1
InChIKeyMZBMNUCYCRXACK-UHFFFAOYSA-M
MW477.41 g/mol
LogP0.66
Rot. Bonds9

About 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

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 (PubChem CID 162504000) has the molecular formula C17H21F4O9S- and a molecular weight of 477.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,2-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
PubChem CID162504000
Molecular FormulaC17H21F4O9S-
Molecular Weight477.41 g/mol
Exact Mass477.08
IUPAC Name1,1,2,2-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
SMILESCC(C)(O)C1C2CC3C(OC(=O)C31)C2OCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C17H22F4O9S/c1-15(2,24)11-8-5-7-10(11)14(23)30-13(7)12(8)29-6-9(22)28-4-3-16(18,19)17(20,21)31(25,26)27/h7-8,10-13,24H,3-6H2,1-2H3,(H,25,26,27)/p-1
InChIKeyMZBMNUCYCRXACK-UHFFFAOYSA-M
XLogP0.66
TPSA139.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 50.66
H-Bond Donors ≤ 51
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-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonate with MolForge

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Related Compounds

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
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
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
2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167133764
6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 156681644
4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 171598022
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-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
(4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59623058

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)C1C2CC3C(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-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonate?
The InChIKey is MZBMNUCYCRXACK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22F4O9S/c1-15(2,24)11-8-5-7-10(11)14(23)30-13(7)12(8)29-6-9(22)28-4-3-16(18,19)17(20,21)31(25,26)27/h7-8,10-13,24H,3-6H2,1-2H3,(H,25,26,27)/p-1.
What are the key properties of 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?
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 has a molecular weight of 477.41 g/mol, XLogP of 0.66, 9 rotatable bonds, 1 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-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonate is sourced from PubChem (CID 162504000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).