(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium

C27H23F2O3S+ — CID 169051567

IUPAC(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
SMILESC#CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3cc(F)cc(F)c3)cc2)CCCC1
InChIInChI=1S/C27H23F2O3S/c1-2-27(14-6-7-15-27)32-26(30)19-31-22-10-12-24(13-11-22)33(23-8-4-3-5-9-23)25-17-20(28)16-21(29)18-25/h1,3-5,8-13,16-18H,6-7,14-15,19H2/q+1
InChIKeyMMBCXQWHJGDFLB-UHFFFAOYSA-N
MW465.54 g/mol
LogP5.93
Rot. Bonds7

About (3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium

(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium (PubChem CID 169051567) has the molecular formula C27H23F2O3S+ and a molecular weight of 465.54 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
PubChem CID169051567
Molecular FormulaC27H23F2O3S+
Molecular Weight465.54 g/mol
Exact Mass465.13
IUPAC Name(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
SMILESC#CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3cc(F)cc(F)c3)cc2)CCCC1
InChIInChI=1S/C27H23F2O3S/c1-2-27(14-6-7-15-27)32-26(30)19-31-22-10-12-24(13-11-22)33(23-8-4-3-5-9-23)25-17-20(28)16-21(29)18-25/h1,3-5,8-13,16-18H,6-7,14-15,19H2/q+1
InChIKeyMMBCXQWHJGDFLB-UHFFFAOYSA-N
XLogP5.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 55.93
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-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051335
bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium
CID 169051545
[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169051521
[4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050571
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium
CID 169017405
[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
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-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 156684073
[4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium
CID 169017508

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium?
The IUPAC name of (3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium (CID 169051567) is (3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium.
What is the SMILES notation for (3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium?
The canonical SMILES for (3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium is C#CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3cc(F)cc(F)c3)cc2)CCCC1.
What is the InChIKey of (3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium?
The InChIKey is MMBCXQWHJGDFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2O3S/c1-2-27(14-6-7-15-27)32-26(30)19-31-22-10-12-24(13-11-22)33(23-8-4-3-5-9-23)25-17-20(28)16-21(29)18-25/h1,3-5,8-13,16-18H,6-7,14-15,19H2/q+1.
What are the key properties of (3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium?
(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium has a molecular weight of 465.54 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium is sourced from PubChem (CID 169051567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).