1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid

C20H26F2O9S — CID 156522528

IUPAC1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
SMILESCCCC1CCCCC1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C20H26F2O9S/c1-2-5-9-6-3-4-7-12(9)29-17(23)13-11-8-10-14(13)18(24)30-15(10)16(11)31-19(25)20(21,22)32(26,27)28/h9-16H,2-8H2,1H3,(H,26,27,28)
InChIKeyYDSTTYXVTKAETA-UHFFFAOYSA-N
MW480.48 g/mol
LogP2.09
Rot. Bonds7

About 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid (PubChem CID 156522528) has the molecular formula C20H26F2O9S and a molecular weight of 480.48 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
PubChem CID156522528
Molecular FormulaC20H26F2O9S
Molecular Weight480.48 g/mol
Exact Mass480.13
IUPAC Name1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
SMILESCCCC1CCCCC1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C20H26F2O9S/c1-2-5-9-6-3-4-7-12(9)29-17(23)13-11-8-10-14(13)18(24)30-15(10)16(11)31-19(25)20(21,22)32(26,27)28/h9-16H,2-8H2,1H3,(H,26,27,28)
InChIKeyYDSTTYXVTKAETA-UHFFFAOYSA-N
XLogP2.09
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid (CID 156522528) is 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid is CCCC1CCCCC1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?
The InChIKey is YDSTTYXVTKAETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2O9S/c1-2-5-9-6-3-4-7-12(9)29-17(23)13-11-8-10-14(13)18(24)30-15(10)16(11)31-19(25)20(21,22)32(26,27)28/h9-16H,2-8H2,1H3,(H,26,27,28).
What are the key properties of 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid has a molecular weight of 480.48 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2-propylcyclohexyl)oxycarbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid is sourced from PubChem (CID 156522528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).