phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium

C58H54F18O9S2+2 — CID 146946998

About phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium

phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium (PubChem CID 146946998) has the molecular formula C58H54F18O9S2+2 and a molecular weight of 1301.16 g/mol. Its IUPAC name is phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

Molecular Properties

• Compound Name: phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
• PubChem CID: 146946998
• Molecular Formula: C58H54F18O9S2+2
• Molecular Weight: 1301.16 g/mol
• Exact Mass: 1300.29
• IUPAC Name: phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
• SMILES: COCOC(COc1ccc([S+](c2ccccc2)c2ccc(OC(C)(Cc3cccc([S+](c4ccccc4)c4ccc(OC(C)(C)C(OCOC)(C(F)(F)F)C(F)(F)F)cc4)c3)C(OCOC)(C(F)(F)F)C(F)(F)F)cc2)cc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C58H54F18O9S2/c1-48(2,51(55(65,66)67,56(68,69)70)82-36-78-5)84-40-22-28-46(29-23-40)87(43-17-11-8-12-18-43)47-19-13-14-38(32-47)33-49(3,52(57(71,72)73,58(74,75)76)83-37-79-6)85-41-24-30-45(31-25-41)86(42-15-9-7-10-16-42)44-26-20-39(21-27-44)80-34-50(53(59,60)61,54(62,63)64)81-35-77-4/h7-32H,33-37H2,1-6H3/q+2
• InChIKey: AHZGRFZCAOUAMU-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 83.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1301.16
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?

The IUPAC name of phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium (CID 146946998) is phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

What is the SMILES notation for phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?

The canonical SMILES for phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium is COCOC(COc1ccc([S+](c2ccccc2)c2ccc(OC(C)(Cc3cccc([S+](c4ccccc4)c4ccc(OC(C)(C)C(OCOC)(C(F)(F)F)C(F)(F)F)cc4)c3)C(OCOC)(C(F)(F)F)C(F)(F)F)cc2)cc1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?

The InChIKey is AHZGRFZCAOUAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54F18O9S2/c1-48(2,51(55(65,66)67,56(68,69)70)82-36-78-5)84-40-22-28-46(29-23-40)87(43-17-11-8-12-18-43)47-19-13-14-38(32-47)33-49(3,52(57(71,72)73,58(74,75)76)83-37-79-6)85-41-24-30-45(31-25-41)86(42-15-9-7-10-16-42)44-26-20-39(21-27-44)80-34-50(53(59,60)61,54(62,63)64)81-35-77-4/h7-32H,33-37H2,1-6H3/q+2.

What are the key properties of phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?

phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium has a molecular weight of 1301.16 g/mol, XLogP of 16.25, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-1-[3-[phenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfonio]phenyl]-3-(trifluoromethyl)butan-2-yl]oxyphenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium is sourced from PubChem (CID 146946998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).