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

C25H20FO3S+ — CID 169050571

IUPAC[4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
SMILESC#CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CC1
InChIInChI=1S/C25H20FO3S/c1-2-25(15-16-25)29-24(27)18-28-23-14-13-21(17-22(23)26)30(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h1,3-14,17H,15-16,18H2/q+1
InChIKeyONLQTFNDHLRXIF-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.01
Rot. Bonds7

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

[4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium (PubChem CID 169050571) has the molecular formula C25H20FO3S+ and a molecular weight of 419.50 g/mol. Its IUPAC name is [4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
PubChem CID169050571
Molecular FormulaC25H20FO3S+
Molecular Weight419.50 g/mol
Exact Mass419.11
IUPAC Name[4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
SMILESC#CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CC1
InChIInChI=1S/C25H20FO3S/c1-2-25(15-16-25)29-24(27)18-28-23-14-13-21(17-22(23)26)30(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h1,3-14,17H,15-16,18H2/q+1
InChIKeyONLQTFNDHLRXIF-UHFFFAOYSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.01
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-cyclopentylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050856
[4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050669
[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
[3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050879
[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169051521
[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169051204
[4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523471
[4-(1-ethylcyclobutyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523414
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523351
[3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium
CID 170523253

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium (CID 169050571) is [4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium is C#CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CC1.
What is the InChIKey of [4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
The InChIKey is ONLQTFNDHLRXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FO3S/c1-2-25(15-16-25)29-24(27)18-28-23-14-13-21(17-22(23)26)30(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h1,3-14,17H,15-16,18H2/q+1.
What are the key properties of [4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
[4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium has a molecular weight of 419.50 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium is sourced from PubChem (CID 169050571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).