[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium

C34H41F2O8S2+ — CID 155623550

About [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium

[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium (PubChem CID 155623550) has the molecular formula C34H41F2O8S2+ and a molecular weight of 679.82 g/mol. Its IUPAC name is [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium.

Molecular Properties

• Compound Name: [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
• PubChem CID: 155623550
• Molecular Formula: C34H41F2O8S2+
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.22
• IUPAC Name: [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
• SMILES: CC1(C)COC(C)(c2ccc([S+](c3ccc(OCC(F)(F)S(=O)(=O)O)cc3)c3ccc(C4(C)OCC(C)(C)CO4)cc3)cc2)OC1
• InChI: InChI=1S/C34H40F2O8S2/c1-30(2)19-41-32(5,42-20-30)24-7-13-27(14-8-24)45(29-17-11-26(12-18-29)40-23-34(35,36)46(37,38)39)28-15-9-25(10-16-28)33(6)43-21-31(3,4)22-44-33/h7-18H,19-23H2,1-6H3/p+1
• InChIKey: YUZZXEUMJVFEHP-UHFFFAOYSA-O
• XLogP: 7.13
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?

The IUPAC name of [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium (CID 155623550) is [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium.

What is the SMILES notation for [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?

The canonical SMILES for [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium is CC1(C)COC(C)(c2ccc([S+](c3ccc(OCC(F)(F)S(=O)(=O)O)cc3)c3ccc(C4(C)OCC(C)(C)CO4)cc3)cc2)OC1.

What is the InChIKey of [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?

The InChIKey is YUZZXEUMJVFEHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H40F2O8S2/c1-30(2)19-41-32(5,42-20-30)24-7-13-27(14-8-24)45(29-17-11-26(12-18-29)40-23-34(35,36)46(37,38)39)28-15-9-25(10-16-28)33(6)43-21-31(3,4)22-44-33/h7-18H,19-23H2,1-6H3/p+1.

What are the key properties of [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?

[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium has a molecular weight of 679.82 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 155623550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).