bis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium

C23H22F3O2S+ — CID 164705789

IUPACbis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium
SMILESCOCc1ccc([S+](c2ccc(COC)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H22F3O2S/c1-27-15-17-7-11-19(12-8-17)29(20-13-9-18(10-14-20)16-28-2)22-6-4-3-5-21(22)23(24,25)26/h3-14H,15-16H2,1-2H3/q+1
InChIKeyREJGLXXXRRANSQ-UHFFFAOYSA-N
MW419.49 g/mol
LogP6.09
Rot. Bonds7

About bis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium

bis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium (PubChem CID 164705789) has the molecular formula C23H22F3O2S+ and a molecular weight of 419.49 g/mol. Its IUPAC name is bis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium.

Molecular Properties

Compound Namebis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium
PubChem CID164705789
Molecular FormulaC23H22F3O2S+
Molecular Weight419.49 g/mol
Exact Mass419.13
IUPAC Namebis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium
SMILESCOCc1ccc([S+](c2ccc(COC)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H22F3O2S/c1-27-15-17-7-11-19(12-8-17)29(20-13-9-18(10-14-20)16-28-2)22-6-4-3-5-21(22)23(24,25)26/h3-14H,15-16H2,1-2H3/q+1
InChIKeyREJGLXXXRRANSQ-UHFFFAOYSA-N
XLogP6.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 56.09
H-Bond Donors ≤ 50
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-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium?
The IUPAC name of bis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium (CID 164705789) is bis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium.
What is the SMILES notation for bis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium?
The canonical SMILES for bis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium is COCc1ccc([S+](c2ccc(COC)cc2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of bis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium?
The InChIKey is REJGLXXXRRANSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3O2S/c1-27-15-17-7-11-19(12-8-17)29(20-13-9-18(10-14-20)16-28-2)22-6-4-3-5-21(22)23(24,25)26/h3-14H,15-16H2,1-2H3/q+1.
What are the key properties of bis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium?
bis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium has a molecular weight of 419.49 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(methoxymethyl)phenyl]-[2-(trifluoromethyl)phenyl]sulfanium is sourced from PubChem (CID 164705789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).