[2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium

C33H28F17O10S2+ — CID 163920338

About [2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium

[2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium (PubChem CID 163920338) has the molecular formula C33H28F17O10S2+ and a molecular weight of 971.68 g/mol. Its IUPAC name is [2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium.

Molecular Properties

• Compound Name: [2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
• PubChem CID: 163920338
• Molecular Formula: C33H28F17O10S2+
• Molecular Weight: 971.68 g/mol
• Exact Mass: 971.08
• IUPAC Name: [2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
• SMILES: COCOC(COc1ccc([S+](c2ccccc2)c2ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc2)c(OCC(OCOC)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C33H27F17O10S2/c1-54-17-58-26(30(39,40)41,31(42,43)44)15-56-20-10-13-24(23(14-20)57-16-27(32(45,46)47,33(48,49)50)59-18-55-2)61(21-6-4-3-5-7-21)22-11-8-19(9-12-22)60-25(28(34,35)36)29(37,38)62(51,52)53/h3-14,25H,15-18H2,1-2H3/p+1
• InChIKey: QZWVUFABUVWAQF-UHFFFAOYSA-O
• XLogP: 9.30
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.68
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium?

The IUPAC name of [2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium (CID 163920338) is [2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium.

What is the SMILES notation for [2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium?

The canonical SMILES for [2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium is COCOC(COc1ccc([S+](c2ccccc2)c2ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc2)c(OCC(OCOC)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium?

The InChIKey is QZWVUFABUVWAQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H27F17O10S2/c1-54-17-58-26(30(39,40)41,31(42,43)44)15-56-20-10-13-24(23(14-20)57-16-27(32(45,46)47,33(48,49)50)59-18-55-2)61(21-6-4-3-5-7-21)22-11-8-19(9-12-22)60-25(28(34,35)36)29(37,38)62(51,52)53/h3-14,25H,15-18H2,1-2H3/p+1.

What are the key properties of [2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium?

[2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium has a molecular weight of 971.68 g/mol, XLogP of 9.30, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium is sourced from PubChem (CID 163920338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).