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

C26H25F6O2S+ — CID 140915962

IUPAC(4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H25F6O2S/c1-23(2,3)18-9-13-21(14-10-18)35(20-7-5-4-6-8-20)22-15-11-19(12-16-22)34-17-24(33,25(27,28)29)26(30,31)32/h4-16,33H,17H2,1-3H3/q+1
InChIKeyFNCRLXDWKYUVCL-UHFFFAOYSA-N
MW515.54 g/mol
LogP7.31
Rot. Bonds6

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

(4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium (PubChem CID 140915962) has the molecular formula C26H25F6O2S+ and a molecular weight of 515.54 g/mol. Its IUPAC name is (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
PubChem CID140915962
Molecular FormulaC26H25F6O2S+
Molecular Weight515.54 g/mol
Exact Mass515.15
IUPAC Name(4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H25F6O2S/c1-23(2,3)18-9-13-21(14-10-18)35(20-7-5-4-6-8-20)22-15-11-19(12-16-22)34-17-24(33,25(27,28)29)26(30,31)32/h4-16,33H,17H2,1-3H3/q+1
InChIKeyFNCRLXDWKYUVCL-UHFFFAOYSA-N
XLogP7.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 57.31
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 (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The IUPAC name of (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium (CID 140915962) is (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The InChIKey is FNCRLXDWKYUVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6O2S/c1-23(2,3)18-9-13-21(14-10-18)35(20-7-5-4-6-8-20)22-15-11-19(12-16-22)34-17-24(33,25(27,28)29)26(30,31)32/h4-16,33H,17H2,1-3H3/q+1.
What are the key properties of (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
(4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium has a molecular weight of 515.54 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium is sourced from PubChem (CID 140915962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).