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

C32H37F6O3S+ — CID 140915993

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

bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium (PubChem CID 140915993) has the molecular formula C32H37F6O3S+ and a molecular weight of 615.70 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

Molecular Properties

• Compound Name: bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
• PubChem CID: 140915993
• Molecular Formula: C32H37F6O3S+
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.24
• IUPAC Name: bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
• SMILES: COCOC(COc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C32H37F6O3S/c1-28(2,3)22-8-14-25(15-9-22)42(26-16-10-23(11-17-26)29(4,5)6)27-18-12-24(13-19-27)40-20-30(31(33,34)35,32(36,37)38)41-21-39-7/h8-19H,20-21H2,1-7H3/q+1
• InChIKey: XFLUPSRZUDUIBK-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.70
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

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

The IUPAC name of bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium (CID 140915993) is bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

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

The canonical SMILES for bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium is COCOC(COc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1)(C(F)(F)F)C(F)(F)F.

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

The InChIKey is XFLUPSRZUDUIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F6O3S/c1-28(2,3)22-8-14-25(15-9-22)42(26-16-10-23(11-17-26)29(4,5)6)27-18-12-24(13-19-27)40-20-30(31(33,34)35,32(36,37)38)41-21-39-7/h8-19H,20-21H2,1-7H3/q+1.

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

bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium has a molecular weight of 615.70 g/mol, XLogP of 9.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-tert-butylphenyl)-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium is sourced from PubChem (CID 140915993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).