[3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium

C28H30F3O2S+ — CID 170545450

IUPAC[3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium
SMILESCC(C)(C)C1(Oc2cc([S+](c3ccccc3)c3ccccc3)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C28H30F3O2S/c1-26(2,3)27(18-10-11-19-27)32-25-20-23(16-17-24(25)33-28(29,30)31)34(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-17,20H,10-11,18-19H2,1-3H3/q+1
InChIKeyWRUACOQRDVWOIJ-UHFFFAOYSA-N
MW487.61 g/mol
LogP8.42
Rot. Bonds6

About [3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium

[3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium (PubChem CID 170545450) has the molecular formula C28H30F3O2S+ and a molecular weight of 487.61 g/mol. Its IUPAC name is [3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium
PubChem CID170545450
Molecular FormulaC28H30F3O2S+
Molecular Weight487.61 g/mol
Exact Mass487.19
IUPAC Name[3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium
SMILESCC(C)(C)C1(Oc2cc([S+](c3ccccc3)c3ccccc3)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C28H30F3O2S/c1-26(2,3)27(18-10-11-19-27)32-25-20-23(16-17-24(25)33-28(29,30)31)34(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-17,20H,10-11,18-19H2,1-3H3/q+1
InChIKeyWRUACOQRDVWOIJ-UHFFFAOYSA-N
XLogP8.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium?
The IUPAC name of [3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium (CID 170545450) is [3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium is CC(C)(C)C1(Oc2cc([S+](c3ccccc3)c3ccccc3)ccc2OC(F)(F)F)CCCC1.
What is the InChIKey of [3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium?
The InChIKey is WRUACOQRDVWOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3O2S/c1-26(2,3)27(18-10-11-19-27)32-25-20-23(16-17-24(25)33-28(29,30)31)34(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-17,20H,10-11,18-19H2,1-3H3/q+1.
What are the key properties of [3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium?
[3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium has a molecular weight of 487.61 g/mol, XLogP of 8.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 170545450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).