diphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium

C24H21F6O3S+ — CID 140916013

IUPACdiphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium
SMILESOC(COCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H21F6O3S/c25-23(26,27)22(31,24(28,29)30)17-32-15-16-33-18-11-13-21(14-12-18)34(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,31H,15-17H2/q+1
InChIKeyFLQMTEBEXSXLTA-UHFFFAOYSA-N
MW503.48 g/mol
LogP6.03
Rot. Bonds9

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

diphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium (PubChem CID 140916013) has the molecular formula C24H21F6O3S+ and a molecular weight of 503.48 g/mol. Its IUPAC name is diphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium
PubChem CID140916013
Molecular FormulaC24H21F6O3S+
Molecular Weight503.48 g/mol
Exact Mass503.11
IUPAC Namediphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium
SMILESOC(COCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H21F6O3S/c25-23(26,27)22(31,24(28,29)30)17-32-15-16-33-18-11-13-21(14-12-18)34(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,31H,15-17H2/q+1
InChIKeyFLQMTEBEXSXLTA-UHFFFAOYSA-N
XLogP6.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium?
The IUPAC name of diphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium (CID 140916013) is diphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium?
The canonical SMILES for diphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium is OC(COCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of diphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium?
The InChIKey is FLQMTEBEXSXLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6O3S/c25-23(26,27)22(31,24(28,29)30)17-32-15-16-33-18-11-13-21(14-12-18)34(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,31H,15-17H2/q+1.
What are the key properties of diphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium?
diphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium has a molecular weight of 503.48 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]sulfanium is sourced from PubChem (CID 140916013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).