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

C18H23F4O9S2- — CID 162504068

IUPAC1,1,2,2-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
SMILESCCC(O)(CC)C1C2SC3C(OC(=O)C31)C2OCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C18H24F4O9S2/c1-3-16(25,4-2)10-9-13-12(31-15(9)24)11(14(10)32-13)30-7-8(23)29-6-5-17(19,20)18(21,22)33(26,27)28/h9-14,25H,3-7H2,1-2H3,(H,26,27,28)/p-1
InChIKeyPXSZEECVQLHBDB-UHFFFAOYSA-M
MW523.50 g/mol
LogP1.28
Rot. Bonds11

About 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

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 (PubChem CID 162504068) has the molecular formula C18H23F4O9S2- and a molecular weight of 523.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,2-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
PubChem CID162504068
Molecular FormulaC18H23F4O9S2-
Molecular Weight523.50 g/mol
Exact Mass523.07
IUPAC Name1,1,2,2-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
SMILESCCC(O)(CC)C1C2SC3C(OC(=O)C31)C2OCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C18H24F4O9S2/c1-3-16(25,4-2)10-9-13-12(31-15(9)24)11(14(10)32-13)30-7-8(23)29-6-5-17(19,20)18(21,22)33(26,27)28/h9-14,25H,3-7H2,1-2H3,(H,26,27,28)/p-1
InChIKeyPXSZEECVQLHBDB-UHFFFAOYSA-M
XLogP1.28
TPSA139.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(O)(CC)C1C2SC3C(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-(3-hydroxypentan-3-yl)-5-oxo-4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonate?
The InChIKey is PXSZEECVQLHBDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24F4O9S2/c1-3-16(25,4-2)10-9-13-12(31-15(9)24)11(14(10)32-13)30-7-8(23)29-6-5-17(19,20)18(21,22)33(26,27)28/h9-14,25H,3-7H2,1-2H3,(H,26,27,28)/p-1.
What are the key properties of 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?
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 has a molecular weight of 523.50 g/mol, XLogP of 1.28, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162504068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).