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

C27H27F6O5S+ — CID 140916010

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

[4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium (PubChem CID 140916010) has the molecular formula C27H27F6O5S+ and a molecular weight of 577.56 g/mol. Its IUPAC name is [4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

Molecular Properties

• Compound Name: [4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
• PubChem CID: 140916010
• Molecular Formula: C27H27F6O5S+
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.15
• IUPAC Name: [4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
• SMILES: COCCOc1ccc([S+](c2ccccc2)c2ccc(OCC(OCOC)(C(F)(F)F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C27H27F6O5S/c1-34-16-17-36-20-8-12-23(13-9-20)39(22-6-4-3-5-7-22)24-14-10-21(11-15-24)37-18-25(26(28,29)30,27(31,32)33)38-19-35-2/h3-15H,16-19H2,1-2H3/q+1
• InChIKey: MDWZEGHLKGAAIC-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?

The IUPAC name of [4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium (CID 140916010) is [4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

What is the SMILES notation for [4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?

The canonical SMILES for [4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium is COCCOc1ccc([S+](c2ccccc2)c2ccc(OCC(OCOC)(C(F)(F)F)C(F)(F)F)cc2)cc1.

What is the InChIKey of [4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?

The InChIKey is MDWZEGHLKGAAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6O5S/c1-34-16-17-36-20-8-12-23(13-9-20)39(22-6-4-3-5-7-22)24-14-10-21(11-15-24)37-18-25(26(28,29)30,27(31,32)33)38-19-35-2/h3-15H,16-19H2,1-2H3/q+1.

What are the key properties of [4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?

[4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium has a molecular weight of 577.56 g/mol, XLogP of 6.67, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium is sourced from PubChem (CID 140916010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).