(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium

C28H25FNO3S+ — CID 169017324

IUPAC(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
SMILESCC(C)(OC(=O)COc1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1)c1ccncc1
InChIInChI=1S/C28H25FNO3S/c1-28(2,21-16-18-30-19-17-21)33-27(31)20-32-23-10-14-26(15-11-23)34(24-6-4-3-5-7-24)25-12-8-22(29)9-13-25/h3-19H,20H2,1-2H3/q+1
InChIKeyACXCVFAZQXSGKV-UHFFFAOYSA-N
MW474.58 g/mol
LogP6.17
Rot. Bonds8

About (4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium

(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium (PubChem CID 169017324) has the molecular formula C28H25FNO3S+ and a molecular weight of 474.58 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
PubChem CID169017324
Molecular FormulaC28H25FNO3S+
Molecular Weight474.58 g/mol
Exact Mass474.15
IUPAC Name(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
SMILESCC(C)(OC(=O)COc1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1)c1ccncc1
InChIInChI=1S/C28H25FNO3S/c1-28(2,21-16-18-30-19-17-21)33-27(31)20-32-23-10-14-26(15-11-23)34(24-6-4-3-5-7-24)25-12-8-22(29)9-13-25/h3-19H,20H2,1-2H3/q+1
InChIKeyACXCVFAZQXSGKV-UHFFFAOYSA-N
XLogP6.17
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017153
[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051441
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017551
diphenyl-(4-phenylsulfanylphenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-phenoxyphenyl)-diphenylsulfanium
CID 160777188
[3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017332
[4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium
CID 169017617
benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
CID 22290344
2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 22057299
[4-[2-[4-(2-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050822
[3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017848
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium?
The IUPAC name of (4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium (CID 169017324) is (4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium.
What is the SMILES notation for (4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium?
The canonical SMILES for (4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium is CC(C)(OC(=O)COc1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1)c1ccncc1.
What is the InChIKey of (4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium?
The InChIKey is ACXCVFAZQXSGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FNO3S/c1-28(2,21-16-18-30-19-17-21)33-27(31)20-32-23-10-14-26(15-11-23)34(24-6-4-3-5-7-24)25-12-8-22(29)9-13-25/h3-19H,20H2,1-2H3/q+1.
What are the key properties of (4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium?
(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium has a molecular weight of 474.58 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium is sourced from PubChem (CID 169017324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).