[4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium

C32H32FO3S+ — CID 169050856

IUPAC[4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1F)OC1(C#CC2CCCC2)CCCC1
InChIInChI=1S/C32H32FO3S/c33-29-23-28(37(26-13-3-1-4-14-26)27-15-5-2-6-16-27)17-18-30(29)35-24-31(34)36-32(20-9-10-21-32)22-19-25-11-7-8-12-25/h1-6,13-18,23,25H,7-12,20-21,24H2/q+1
InChIKeyDPNGZCRFSGQKIU-UHFFFAOYSA-N
MW515.67 g/mol
LogP7.35
Rot. Bonds7

About [4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium

[4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium (PubChem CID 169050856) has the molecular formula C32H32FO3S+ and a molecular weight of 515.67 g/mol. Its IUPAC name is [4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
PubChem CID169050856
Molecular FormulaC32H32FO3S+
Molecular Weight515.67 g/mol
Exact Mass515.21
IUPAC Name[4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1F)OC1(C#CC2CCCC2)CCCC1
InChIInChI=1S/C32H32FO3S/c33-29-23-28(37(26-13-3-1-4-14-26)27-15-5-2-6-16-27)17-18-30(29)35-24-31(34)36-32(20-9-10-21-32)22-19-25-11-7-8-12-25/h1-6,13-18,23,25H,7-12,20-21,24H2/q+1
InChIKeyDPNGZCRFSGQKIU-UHFFFAOYSA-N
XLogP7.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.67
LogP ≤ 57.35
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-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050669
[4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050571
(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 169051567
[3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050879
bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium
CID 169051545
[3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium
CID 170523515
[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169051521
[4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523471
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium
CID 170523253
[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169051204
[4-(1-ethylcyclobutyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523414

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium (CID 169050856) is [4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1F)OC1(C#CC2CCCC2)CCCC1.
What is the InChIKey of [4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
The InChIKey is DPNGZCRFSGQKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FO3S/c33-29-23-28(37(26-13-3-1-4-14-26)27-15-5-2-6-16-27)17-18-30(29)35-24-31(34)36-32(20-9-10-21-32)22-19-25-11-7-8-12-25/h1-6,13-18,23,25H,7-12,20-21,24H2/q+1.
What are the key properties of [4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
[4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium has a molecular weight of 515.67 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[1-(2-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium is sourced from PubChem (CID 169050856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).