[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium

C31H26FO3S+ — CID 169051441

IUPAC[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C#Cc1ccc(F)cc1)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H26FO3S/c1-31(2,22-21-24-13-15-25(32)16-14-24)35-30(33)23-34-26-17-19-29(20-18-26)36(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-20H,23H2,1-2H3/q+1
InChIKeyXUGBVHXOAYIGRC-UHFFFAOYSA-N
MW497.61 g/mol
LogP6.67
Rot. Bonds7

About [4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium

[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 169051441) has the molecular formula C31H26FO3S+ and a molecular weight of 497.61 g/mol. Its IUPAC name is [4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID169051441
Molecular FormulaC31H26FO3S+
Molecular Weight497.61 g/mol
Exact Mass497.16
IUPAC Name[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C#Cc1ccc(F)cc1)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H26FO3S/c1-31(2,22-21-24-13-15-25(32)16-14-24)35-30(33)23-34-26-17-19-29(20-18-26)36(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-20H,23H2,1-2H3/q+1
InChIKeyXUGBVHXOAYIGRC-UHFFFAOYSA-N
XLogP6.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 56.67
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-(2-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050822
[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169051204
bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium
CID 169051560
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
diphenyl-(4-phenylsulfanylphenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-phenoxyphenyl)-diphenylsulfanium
CID 160777188
(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
CID 169017324
[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017153
[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169051011
2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 22057299
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
[3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050879
[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate
CID 22057372

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 169051441) is [4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium is CC(C)(C#Cc1ccc(F)cc1)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is XUGBVHXOAYIGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FO3S/c1-31(2,22-21-24-13-15-25(32)16-14-24)35-30(33)23-34-26-17-19-29(20-18-26)36(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-20H,23H2,1-2H3/q+1.
What are the key properties of [4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 497.61 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169051441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).