[3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium

C28H28FOS+ — CID 170523515

IUPAC[3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium
SMILESCC(C)(C#CC1CCCC1)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F
InChIInChI=1S/C28H28FOS/c1-28(2,20-19-22-11-9-10-12-22)30-27-21-25(17-18-26(27)29)31(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-8,13-18,21-22H,9-12H2,1-2H3/q+1
InChIKeyQZDBBBWQAHUZBZ-UHFFFAOYSA-N
MW431.60 g/mol
LogP7.27
Rot. Bonds5

About [3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium

[3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium (PubChem CID 170523515) has the molecular formula C28H28FOS+ and a molecular weight of 431.60 g/mol. Its IUPAC name is [3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium
PubChem CID170523515
Molecular FormulaC28H28FOS+
Molecular Weight431.60 g/mol
Exact Mass431.18
IUPAC Name[3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium
SMILESCC(C)(C#CC1CCCC1)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F
InChIInChI=1S/C28H28FOS/c1-28(2,20-19-22-11-9-10-12-22)30-27-21-25(17-18-26(27)29)31(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-8,13-18,21-22H,9-12H2,1-2H3/q+1
InChIKeyQZDBBBWQAHUZBZ-UHFFFAOYSA-N
XLogP7.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium?
The IUPAC name of [3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium (CID 170523515) is [3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium.
What is the SMILES notation for [3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium?
The canonical SMILES for [3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium is CC(C)(C#CC1CCCC1)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F.
What is the InChIKey of [3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium?
The InChIKey is QZDBBBWQAHUZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FOS/c1-28(2,20-19-22-11-9-10-12-22)30-27-21-25(17-18-26(27)29)31(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-8,13-18,21-22H,9-12H2,1-2H3/q+1.
What are the key properties of [3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium?
[3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium has a molecular weight of 431.60 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium is sourced from PubChem (CID 170523515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).