[4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium

C30H25F6O3S+ — CID 58908115

IUPAC[4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium
SMILESCC(C)(C)c1ccc(Oc2ccc([S+](c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H25F6O3S/c1-28(2,3)20-4-6-21(7-5-20)37-22-8-14-25(15-9-22)40(26-16-10-23(11-17-26)38-29(31,32)33)27-18-12-24(13-19-27)39-30(34,35)36/h4-19H,1-3H3/q+1
InChIKeyYZSGKRWVACNLIT-UHFFFAOYSA-N
MW579.58 g/mol
LogP9.67
Rot. Bonds7

About [4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium

[4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium (PubChem CID 58908115) has the molecular formula C30H25F6O3S+ and a molecular weight of 579.58 g/mol. Its IUPAC name is [4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium
PubChem CID58908115
Molecular FormulaC30H25F6O3S+
Molecular Weight579.58 g/mol
Exact Mass579.14
IUPAC Name[4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium
SMILESCC(C)(C)c1ccc(Oc2ccc([S+](c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H25F6O3S/c1-28(2,3)20-4-6-21(7-5-20)37-22-8-14-25(15-9-22)40(26-16-10-23(11-17-26)38-29(31,32)33)27-18-12-24(13-19-27)39-30(34,35)36/h4-19H,1-3H3/q+1
InChIKeyYZSGKRWVACNLIT-UHFFFAOYSA-N
XLogP9.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium?
The IUPAC name of [4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium (CID 58908115) is [4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium.
What is the SMILES notation for [4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium?
The canonical SMILES for [4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium is CC(C)(C)c1ccc(Oc2ccc([S+](c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium?
The InChIKey is YZSGKRWVACNLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6O3S/c1-28(2,3)20-4-6-21(7-5-20)37-22-8-14-25(15-9-22)40(26-16-10-23(11-17-26)38-29(31,32)33)27-18-12-24(13-19-27)39-30(34,35)36/h4-19H,1-3H3/q+1.
What are the key properties of [4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium?
[4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium has a molecular weight of 579.58 g/mol, XLogP of 9.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium is sourced from PubChem (CID 58908115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).