1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid

C22H20F2O5S — CID 160581673

IUPAC1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC1CC2CC1C1OC3(OC21)c1ccccc1-c1ccccc13
InChIInChI=1S/C22H20F2O5S/c23-21(24,30(25,26)27)11-13-9-12-10-16(13)20-19(12)28-22(29-20)17-7-3-1-5-14(17)15-6-2-4-8-18(15)22/h1-8,12-13,16,19-20H,9-11H2,(H,25,26,27)
InChIKeyZPAMZLCANMOTMH-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.18
Rot. Bonds3

About 1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid

1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid (PubChem CID 160581673) has the molecular formula C22H20F2O5S and a molecular weight of 434.46 g/mol. Its IUPAC name is 1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid
PubChem CID160581673
Molecular FormulaC22H20F2O5S
Molecular Weight434.46 g/mol
Exact Mass434.10
IUPAC Name1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC1CC2CC1C1OC3(OC21)c1ccccc1-c1ccccc13
InChIInChI=1S/C22H20F2O5S/c23-21(24,30(25,26)27)11-13-9-12-10-16(13)20-19(12)28-22(29-20)17-7-3-1-5-14(17)15-6-2-4-8-18(15)22/h1-8,12-13,16,19-20H,9-11H2,(H,25,26,27)
InChIKeyZPAMZLCANMOTMH-UHFFFAOYSA-N
XLogP4.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid (CID 160581673) is 1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid is O=S(=O)(O)C(F)(F)CC1CC2CC1C1OC3(OC21)c1ccccc1-c1ccccc13.
What is the InChIKey of 1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid?
The InChIKey is ZPAMZLCANMOTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2O5S/c23-21(24,30(25,26)27)11-13-9-12-10-16(13)20-19(12)28-22(29-20)17-7-3-1-5-14(17)15-6-2-4-8-18(15)22/h1-8,12-13,16,19-20H,9-11H2,(H,25,26,27).
What are the key properties of 1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid?
1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid has a molecular weight of 434.46 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid is sourced from PubChem (CID 160581673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).