[3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium

C28H30FO2S+ — CID 170523317

IUPAC[3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium
SMILESCCC(C)(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1F)C1CC2CCC1O2
InChIInChI=1S/C28H30FO2S/c1-3-28(2,24-18-20-14-16-26(24)30-20)31-27-17-15-23(19-25(27)29)32(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,15,17,19-20,24,26H,3,14,16,18H2,1-2H3/q+1
InChIKeyQFQUEVJQLHXXRE-UHFFFAOYSA-N
MW449.61 g/mol
LogP7.04
Rot. Bonds7

About [3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium

[3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium (PubChem CID 170523317) has the molecular formula C28H30FO2S+ and a molecular weight of 449.61 g/mol. Its IUPAC name is [3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium
PubChem CID170523317
Molecular FormulaC28H30FO2S+
Molecular Weight449.61 g/mol
Exact Mass449.19
IUPAC Name[3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium
SMILESCCC(C)(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1F)C1CC2CCC1O2
InChIInChI=1S/C28H30FO2S/c1-3-28(2,24-18-20-14-16-26(24)30-20)31-27-17-15-23(19-25(27)29)32(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,15,17,19-20,24,26H,3,14,16,18H2,1-2H3/q+1
InChIKeyQFQUEVJQLHXXRE-UHFFFAOYSA-N
XLogP7.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium (CID 170523317) is [3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium is CCC(C)(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1F)C1CC2CCC1O2.
What is the InChIKey of [3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium?
The InChIKey is QFQUEVJQLHXXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FO2S/c1-3-28(2,24-18-20-14-16-26(24)30-20)31-27-17-15-23(19-25(27)29)32(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,15,17,19-20,24,26H,3,14,16,18H2,1-2H3/q+1.
What are the key properties of [3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium?
[3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium has a molecular weight of 449.61 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 170523317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).