bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium

C28H23F4O3S+ — CID 169051545

IUPACbis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium
SMILESCC#CC1(OC(=O)COc2ccc([S+](c3cc(F)cc(F)c3)c3cc(F)cc(F)c3)cc2)CCCC1
InChIInChI=1S/C28H23F4O3S/c1-2-9-28(10-3-4-11-28)35-27(33)18-34-23-5-7-24(8-6-23)36(25-14-19(29)12-20(30)15-25)26-16-21(31)13-22(32)17-26/h5-8,12-17H,3-4,10-11,18H2,1H3/q+1
InChIKeyFVBFHYJLIDOSKI-UHFFFAOYSA-N
MW515.55 g/mol
LogP6.60
Rot. Bonds7

About bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium

bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium (PubChem CID 169051545) has the molecular formula C28H23F4O3S+ and a molecular weight of 515.55 g/mol. Its IUPAC name is bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium.

Molecular Properties

Compound Namebis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium
PubChem CID169051545
Molecular FormulaC28H23F4O3S+
Molecular Weight515.55 g/mol
Exact Mass515.13
IUPAC Namebis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium
SMILESCC#CC1(OC(=O)COc2ccc([S+](c3cc(F)cc(F)c3)c3cc(F)cc(F)c3)cc2)CCCC1
InChIInChI=1S/C28H23F4O3S/c1-2-9-28(10-3-4-11-28)35-27(33)18-34-23-5-7-24(8-6-23)36(25-14-19(29)12-20(30)15-25)26-16-21(31)13-22(32)17-26/h5-8,12-17H,3-4,10-11,18H2,1H3/q+1
InChIKeyFVBFHYJLIDOSKI-UHFFFAOYSA-N
XLogP6.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 56.60
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

(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 169051567
[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051335
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050856
[4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050669
diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium
CID 169051444
bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium
CID 169051560
[4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050571
[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 156684073
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium
CID 169076998
[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051441

Frequently Asked Questions

What is the IUPAC name of bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium?
The IUPAC name of bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium (CID 169051545) is bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium.
What is the SMILES notation for bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium?
The canonical SMILES for bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium is CC#CC1(OC(=O)COc2ccc([S+](c3cc(F)cc(F)c3)c3cc(F)cc(F)c3)cc2)CCCC1.
What is the InChIKey of bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium?
The InChIKey is FVBFHYJLIDOSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4O3S/c1-2-9-28(10-3-4-11-28)35-27(33)18-34-23-5-7-24(8-6-23)36(25-14-19(29)12-20(30)15-25)26-16-21(31)13-22(32)17-26/h5-8,12-17H,3-4,10-11,18H2,1H3/q+1.
What are the key properties of bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium?
bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium has a molecular weight of 515.55 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium is sourced from PubChem (CID 169051545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).