2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid

C22H22F4O5S — CID 166649717

IUPAC2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1C1OC(C3=CC=CCC3)(c3ccccc3)OC21
InChIInChI=1S/C22H22F4O5S/c23-21(24,22(25,26)32(27,28)29)17-12-13-11-16(17)19-18(13)30-20(31-19,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-5,7-9,13,16-19H,6,10-12H2,(H,27,28,29)
InChIKeyHGXCJYBIOXPPFX-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.67
Rot. Bonds5

About 2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid

2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 166649717) has the molecular formula C22H22F4O5S and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID166649717
Molecular FormulaC22H22F4O5S
Molecular Weight474.47 g/mol
Exact Mass474.11
IUPAC Name2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1C1OC(C3=CC=CCC3)(c3ccccc3)OC21
InChIInChI=1S/C22H22F4O5S/c23-21(24,22(25,26)32(27,28)29)17-12-13-11-16(17)19-18(13)30-20(31-19,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-5,7-9,13,16-19H,6,10-12H2,(H,27,28,29)
InChIKeyHGXCJYBIOXPPFX-UHFFFAOYSA-N
XLogP4.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 166649717) is 2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1C1OC(C3=CC=CCC3)(c3ccccc3)OC21.
What is the InChIKey of 2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is HGXCJYBIOXPPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4O5S/c23-21(24,22(25,26)32(27,28)29)17-12-13-11-16(17)19-18(13)30-20(31-19,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-5,7-9,13,16-19H,6,10-12H2,(H,27,28,29).
What are the key properties of 2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid?
2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 474.47 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 166649717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).