bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium

C30H33F6O2S+ — CID 140916017

IUPACbis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H33F6O2S/c1-26(2,3)20-7-13-23(14-8-20)39(24-15-9-21(10-16-24)27(4,5)6)25-17-11-22(12-18-25)38-19-28(37,29(31,32)33)30(34,35)36/h7-18,37H,19H2,1-6H3/q+1
InChIKeyRAQJNVKUPKPYIS-UHFFFAOYSA-N
MW571.65 g/mol
LogP8.61
Rot. Bonds6

About bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium

bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium (PubChem CID 140916017) has the molecular formula C30H33F6O2S+ and a molecular weight of 571.65 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
PubChem CID140916017
Molecular FormulaC30H33F6O2S+
Molecular Weight571.65 g/mol
Exact Mass571.21
IUPAC Namebis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H33F6O2S/c1-26(2,3)20-7-13-23(14-8-20)39(24-15-9-21(10-16-24)27(4,5)6)25-17-11-22(12-18-25)38-19-28(37,29(31,32)33)30(34,35)36/h7-18,37H,19H2,1-6H3/q+1
InChIKeyRAQJNVKUPKPYIS-UHFFFAOYSA-N
XLogP8.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 58.61
H-Bond Donors ≤ 51
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 bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The IUPAC name of bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium (CID 140916017) is bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium is CC(C)(C)c1ccc([S+](c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The InChIKey is RAQJNVKUPKPYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6O2S/c1-26(2,3)20-7-13-23(14-8-20)39(24-15-9-21(10-16-24)27(4,5)6)25-17-11-22(12-18-25)38-19-28(37,29(31,32)33)30(34,35)36/h7-18,37H,19H2,1-6H3/q+1.
What are the key properties of bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium has a molecular weight of 571.65 g/mol, XLogP of 8.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium is sourced from PubChem (CID 140916017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).