[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium

C25H26F3O2S+ — CID 159209585

IUPAC[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
SMILESCCOC(C)(COc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1)C(F)(F)F
InChIInChI=1S/C25H26F3O2S/c1-4-30-24(3,25(26,27)28)18-29-20-12-16-23(17-13-20)31(21-8-6-5-7-9-21)22-14-10-19(2)11-15-22/h5-17H,4,18H2,1-3H3/q+1
InChIKeyLUPUZSRZNARYCQ-UHFFFAOYSA-N
MW447.54 g/mol
LogP6.83
Rot. Bonds8

About [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium

[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium (PubChem CID 159209585) has the molecular formula C25H26F3O2S+ and a molecular weight of 447.54 g/mol. Its IUPAC name is [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium.

Molecular Properties

Compound Name[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
PubChem CID159209585
Molecular FormulaC25H26F3O2S+
Molecular Weight447.54 g/mol
Exact Mass447.16
IUPAC Name[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
SMILESCCOC(C)(COc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1)C(F)(F)F
InChIInChI=1S/C25H26F3O2S/c1-4-30-24(3,25(26,27)28)18-29-20-12-16-23(17-13-20)31(21-8-6-5-7-9-21)22-14-10-19(2)11-15-22/h5-17H,4,18H2,1-3H3/q+1
InChIKeyLUPUZSRZNARYCQ-UHFFFAOYSA-N
XLogP6.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium
CID 161025552
[4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium
CID 160615561
bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium
CID 154594580
diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium
CID 140915980
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 23393598
[4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 140916010
2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
CID 159648117
[4-(4-tert-butylphenoxy)phenyl]-diphenylsulfanium;[4-(4-tert-butylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;[4-(4-methylphenoxy)phenyl]-diphenylsulfanium;[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;(4-methylphenyl)-(4-phenoxyphenyl)-phenylsulfanium
CID 161018367
(4-methylphenyl)-diphenylsulfanium bromide
CID 23133059
[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-diphenylsulfanium
CID 176874101
3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate
CID 158365827
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium?
The IUPAC name of [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium (CID 159209585) is [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium.
What is the SMILES notation for [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium?
The canonical SMILES for [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium is CCOC(C)(COc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium?
The InChIKey is LUPUZSRZNARYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3O2S/c1-4-30-24(3,25(26,27)28)18-29-20-12-16-23(17-13-20)31(21-8-6-5-7-9-21)22-14-10-19(2)11-15-22/h5-17H,4,18H2,1-3H3/q+1.
What are the key properties of [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium?
[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium has a molecular weight of 447.54 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium is sourced from PubChem (CID 159209585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).