[4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium

C32H28F3O4S+ — CID 169017405

IUPAC[4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC1(c2ccc(OC(F)(F)F)cc2)CCCC1
InChIInChI=1S/C32H28F3O4S/c33-32(34,35)38-26-15-13-24(14-16-26)31(21-7-8-22-31)39-30(36)23-37-25-17-19-29(20-18-25)40(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h1-6,9-20H,7-8,21-23H2/q+1
InChIKeyJPINHCUPFGPNPY-UHFFFAOYSA-N
MW565.63 g/mol
LogP8.07
Rot. Bonds9

About [4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium

[4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium (PubChem CID 169017405) has the molecular formula C32H28F3O4S+ and a molecular weight of 565.63 g/mol. Its IUPAC name is [4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium
PubChem CID169017405
Molecular FormulaC32H28F3O4S+
Molecular Weight565.63 g/mol
Exact Mass565.17
IUPAC Name[4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC1(c2ccc(OC(F)(F)F)cc2)CCCC1
InChIInChI=1S/C32H28F3O4S/c33-32(34,35)38-26-15-13-24(14-16-26)31(21-7-8-22-31)39-30(36)23-37-25-17-19-29(20-18-25)40(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h1-6,9-20H,7-8,21-23H2/q+1
InChIKeyJPINHCUPFGPNPY-UHFFFAOYSA-N
XLogP8.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 58.07
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-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium
CID 169017508
[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051335
(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 169051567
[4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium
CID 156683837
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 156684073
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
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594
(4-phenylpiperidin-4-yl) 2-(4-nitrophenoxy)acetate
CID 167316087
(4-phenylpiperidin-4-yl) 2-naphthalen-2-yloxyacetate
CID 167315987

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium (CID 169017405) is [4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC1(c2ccc(OC(F)(F)F)cc2)CCCC1.
What is the InChIKey of [4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium?
The InChIKey is JPINHCUPFGPNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3O4S/c33-32(34,35)38-26-15-13-24(14-16-26)31(21-7-8-22-31)39-30(36)23-37-25-17-19-29(20-18-25)40(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h1-6,9-20H,7-8,21-23H2/q+1.
What are the key properties of [4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium?
[4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium has a molecular weight of 565.63 g/mol, XLogP of 8.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169017405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).