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

C28H29F6O3S+ — CID 140916008

IUPAC(4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESCOCOC(COc1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H29F6O3S/c1-25(2,3)20-10-14-23(15-11-20)38(22-8-6-5-7-9-22)24-16-12-21(13-17-24)36-18-26(27(29,30)31,28(32,33)34)37-19-35-4/h5-17H,18-19H2,1-4H3/q+1
InChIKeyROIWWIXTJIROAX-UHFFFAOYSA-N
MW559.59 g/mol
LogP7.94
Rot. Bonds9

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

(4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium (PubChem CID 140916008) has the molecular formula C28H29F6O3S+ and a molecular weight of 559.59 g/mol. Its IUPAC name is (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
PubChem CID140916008
Molecular FormulaC28H29F6O3S+
Molecular Weight559.59 g/mol
Exact Mass559.17
IUPAC Name(4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESCOCOC(COc1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H29F6O3S/c1-25(2,3)20-10-14-23(15-11-20)38(22-8-6-5-7-9-22)24-16-12-21(13-17-24)36-18-26(27(29,30)31,28(32,33)34)37-19-35-4/h5-17H,18-19H2,1-4H3/q+1
InChIKeyROIWWIXTJIROAX-UHFFFAOYSA-N
XLogP7.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The IUPAC name of (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium (CID 140916008) is (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium is COCOC(COc1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The InChIKey is ROIWWIXTJIROAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6O3S/c1-25(2,3)20-10-14-23(15-11-20)38(22-8-6-5-7-9-22)24-16-12-21(13-17-24)36-18-26(27(29,30)31,28(32,33)34)37-19-35-4/h5-17H,18-19H2,1-4H3/q+1.
What are the key properties of (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
(4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium has a molecular weight of 559.59 g/mol, XLogP of 7.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium is sourced from PubChem (CID 140916008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).