[4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium

C25H26FOS+ — CID 170523351

IUPAC[4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium
SMILESCC(C)(C)C1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CC1
InChIInChI=1S/C25H26FOS/c1-24(2,3)25(16-17-25)27-23-15-14-21(18-22(23)26)28(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,18H,16-17H2,1-3H3/q+1
InChIKeyLLELUYOLKNGJDW-UHFFFAOYSA-N
MW393.55 g/mol
LogP6.88
Rot. Bonds5

About [4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium

[4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium (PubChem CID 170523351) has the molecular formula C25H26FOS+ and a molecular weight of 393.55 g/mol. Its IUPAC name is [4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium
PubChem CID170523351
Molecular FormulaC25H26FOS+
Molecular Weight393.55 g/mol
Exact Mass393.17
IUPAC Name[4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium
SMILESCC(C)(C)C1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CC1
InChIInChI=1S/C25H26FOS/c1-24(2,3)25(16-17-25)27-23-15-14-21(18-22(23)26)28(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,18H,16-17H2,1-3H3/q+1
InChIKeyLLELUYOLKNGJDW-UHFFFAOYSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

[3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium
CID 170545450
[4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523471
[4-(1-ethylcyclobutyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523414
[3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium
CID 170523253
[3-fluoro-4-[(2-methyl-2-adamantyl)oxy]phenyl]-diphenylsulfanium
CID 170523546
[4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523584
[4-[(4-ethenyl-4-tricyclo[4.3.1.03,8]decanyl)oxy]-3-fluorophenyl]-diphenylsulfanium
CID 170523567
[3-fluoro-4-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yloxy]phenyl]-diphenylsulfanium
CID 170523317
3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid
CID 170686633
[3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050879
[3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium
CID 170523515
[4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050571

Frequently Asked Questions

What is the IUPAC name of [4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium?
The IUPAC name of [4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium (CID 170523351) is [4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium?
The canonical SMILES for [4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium is CC(C)(C)C1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CC1.
What is the InChIKey of [4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium?
The InChIKey is LLELUYOLKNGJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FOS/c1-24(2,3)25(16-17-25)27-23-15-14-21(18-22(23)26)28(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,18H,16-17H2,1-3H3/q+1.
What are the key properties of [4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium?
[4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium has a molecular weight of 393.55 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium is sourced from PubChem (CID 170523351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).