bis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium

C26H21F2O3S+ — CID 59503288

IUPACbis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium
SMILESO=C1OC2C3CC(CC13)C2Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H21F2O3S/c27-16-1-7-19(8-2-16)32(20-9-3-17(28)4-10-20)21-11-5-18(6-12-21)30-24-15-13-22-23(14-15)26(29)31-25(22)24/h1-12,15,22-25H,13-14H2/q+1
InChIKeyWWWKYDGMHSFGOI-UHFFFAOYSA-N
MW451.51 g/mol
LogP5.39
Rot. Bonds5

About bis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium

bis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium (PubChem CID 59503288) has the molecular formula C26H21F2O3S+ and a molecular weight of 451.51 g/mol. Its IUPAC name is bis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium.

Molecular Properties

Compound Namebis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium
PubChem CID59503288
Molecular FormulaC26H21F2O3S+
Molecular Weight451.51 g/mol
Exact Mass451.12
IUPAC Namebis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium
SMILESO=C1OC2C3CC(CC13)C2Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H21F2O3S/c27-16-1-7-19(8-2-16)32(20-9-3-17(28)4-10-20)21-11-5-18(6-12-21)30-24-15-13-22-23(14-15)26(29)31-25(22)24/h1-12,15,22-25H,13-14H2/q+1
InChIKeyWWWKYDGMHSFGOI-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium?
The IUPAC name of bis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium (CID 59503288) is bis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium.
What is the SMILES notation for bis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium?
The canonical SMILES for bis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium is O=C1OC2C3CC(CC13)C2Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of bis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium?
The InChIKey is WWWKYDGMHSFGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2O3S/c27-16-1-7-19(8-2-16)32(20-9-3-17(28)4-10-20)21-11-5-18(6-12-21)30-24-15-13-22-23(14-15)26(29)31-25(22)24/h1-12,15,22-25H,13-14H2/q+1.
What are the key properties of bis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium?
bis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium has a molecular weight of 451.51 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium is sourced from PubChem (CID 59503288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).