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

C33H34FO3S+ — CID 169050669

IUPAC[4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1F)OC1(C#CC2CCCCC2)CCCC1
InChIInChI=1S/C33H34FO3S/c34-30-24-29(38(27-14-6-2-7-15-27)28-16-8-3-9-17-28)18-19-31(30)36-25-32(35)37-33(21-10-11-22-33)23-20-26-12-4-1-5-13-26/h2-3,6-9,14-19,24,26H,1,4-5,10-13,21-22,25H2/q+1
InChIKeyCBZUPDVMXQTMCS-UHFFFAOYSA-N
MW529.70 g/mol
LogP7.74
Rot. Bonds7

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

[4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium (PubChem CID 169050669) has the molecular formula C33H34FO3S+ and a molecular weight of 529.70 g/mol. Its IUPAC name is [4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
PubChem CID169050669
Molecular FormulaC33H34FO3S+
Molecular Weight529.70 g/mol
Exact Mass529.22
IUPAC Name[4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1F)OC1(C#CC2CCCCC2)CCCC1
InChIInChI=1S/C33H34FO3S/c34-30-24-29(38(27-14-6-2-7-15-27)28-16-8-3-9-17-28)18-19-31(30)36-25-32(35)37-33(21-10-11-22-33)23-20-26-12-4-1-5-13-26/h2-3,6-9,14-19,24,26H,1,4-5,10-13,21-22,25H2/q+1
InChIKeyCBZUPDVMXQTMCS-UHFFFAOYSA-N
XLogP7.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 57.74
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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Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium (CID 169050669) is [4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1F)OC1(C#CC2CCCCC2)CCCC1.
What is the InChIKey of [4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
The InChIKey is CBZUPDVMXQTMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FO3S/c34-30-24-29(38(27-14-6-2-7-15-27)28-16-8-3-9-17-28)18-19-31(30)36-25-32(35)37-33(21-10-11-22-33)23-20-26-12-4-1-5-13-26/h2-3,6-9,14-19,24,26H,1,4-5,10-13,21-22,25H2/q+1.
What are the key properties of [4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
[4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium has a molecular weight of 529.70 g/mol, XLogP of 7.74, 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-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium is sourced from PubChem (CID 169050669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).