[4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium

C32H26F3O3S+ — CID 169017508

IUPAC[4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC1(c2ccc(C(F)(F)F)cc2)C=CCC1
InChIInChI=1S/C32H26F3O3S/c33-32(34,35)25-15-13-24(14-16-25)31(21-7-8-22-31)38-30(36)23-37-26-17-19-29(20-18-26)39(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h1-7,9-21H,8,22-23H2/q+1
InChIKeyVTMNGYKACVAIBI-UHFFFAOYSA-N
MW547.62 g/mol
LogP7.97
Rot. Bonds8

About [4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium

[4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium (PubChem CID 169017508) has the molecular formula C32H26F3O3S+ and a molecular weight of 547.62 g/mol. Its IUPAC name is [4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium
PubChem CID169017508
Molecular FormulaC32H26F3O3S+
Molecular Weight547.62 g/mol
Exact Mass547.15
IUPAC Name[4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC1(c2ccc(C(F)(F)F)cc2)C=CCC1
InChIInChI=1S/C32H26F3O3S/c33-32(34,35)25-15-13-24(14-16-25)31(21-7-8-22-31)38-30(36)23-37-26-17-19-29(20-18-26)39(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h1-7,9-21H,8,22-23H2/q+1
InChIKeyVTMNGYKACVAIBI-UHFFFAOYSA-N
XLogP7.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 57.97
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium
CID 169017405
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051335
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
[4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride
CID 163787142
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
CID 58108100
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide
CID 86043947
(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 169051567

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium (CID 169017508) is [4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC1(c2ccc(C(F)(F)F)cc2)C=CCC1.
What is the InChIKey of [4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium?
The InChIKey is VTMNGYKACVAIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3O3S/c33-32(34,35)25-15-13-24(14-16-25)31(21-7-8-22-31)38-30(36)23-37-26-17-19-29(20-18-26)39(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h1-7,9-21H,8,22-23H2/q+1.
What are the key properties of [4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium?
[4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium has a molecular weight of 547.62 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169017508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).