[3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium

C25H22FO3S+ — CID 169050879

IUPAC[3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESC#CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C25H22FO3S/c1-4-25(2,3)29-24(27)18-28-23-16-15-21(17-22(23)26)30(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h1,5-17H,18H2,2-3H3/q+1
InChIKeyOYSALCKNUUFNST-UHFFFAOYSA-N
MW421.51 g/mol
LogP5.25
Rot. Bonds7

About [3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium

[3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 169050879) has the molecular formula C25H22FO3S+ and a molecular weight of 421.51 g/mol. Its IUPAC name is [3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID169050879
Molecular FormulaC25H22FO3S+
Molecular Weight421.51 g/mol
Exact Mass421.13
IUPAC Name[3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESC#CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C25H22FO3S/c1-4-25(2,3)29-24(27)18-28-23-16-15-21(17-22(23)26)30(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h1,5-17H,18H2,2-3H3/q+1
InChIKeyOYSALCKNUUFNST-UHFFFAOYSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169051204
[4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050571
[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051441
[4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium
CID 169017617
[4-[2-[4-(2-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050822
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22057125
[4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050856
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050669
(1-amino-1-phenylethyl) 2-(2-fluorophenoxy)acetate
CID 70557740
tert-butyl 2-(2,4,5-trifluorophenoxy)acetate
CID 91623166
[4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523351

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 169050879) is [3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium is C#CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1F.
What is the InChIKey of [3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is OYSALCKNUUFNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FO3S/c1-4-25(2,3)29-24(27)18-28-23-16-15-21(17-22(23)26)30(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h1,5-17H,18H2,2-3H3/q+1.
What are the key properties of [3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
[3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 421.51 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169050879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).