1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate

C28H25F7O6S2 — CID 155623563

About 1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate

1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate (PubChem CID 155623563) has the molecular formula C28H25F7O6S2 and a molecular weight of 654.62 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate
• PubChem CID: 155623563
• Molecular Formula: C28H25F7O6S2
• Molecular Weight: 654.62 g/mol
• Exact Mass: 654.10
• IUPAC Name: 1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate
• SMILES: CC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(F)(F)C(F)(F)CO1
• InChI: InChI=1S/C28H25F7O6S2/c1-25(40-17-26(30,31)27(32,33)18-41-25)19-7-11-22(12-8-19)42(21-5-3-2-4-6-21)23-13-9-20(10-14-23)39-16-15-24(29)28(34,35)43(36,37)38/h2-14,24H,15-18H2,1H3
• InChIKey: YMHWNTYBQDKGCK-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 84.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.62
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?

The IUPAC name of 1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate (CID 155623563) is 1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate.

What is the SMILES notation for 1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?

The canonical SMILES for 1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate is CC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(F)(F)C(F)(F)CO1.

What is the InChIKey of 1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?

The InChIKey is YMHWNTYBQDKGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F7O6S2/c1-25(40-17-26(30,31)27(32,33)18-41-25)19-7-11-22(12-8-19)42(21-5-3-2-4-6-21)23-13-9-20(10-14-23)39-16-15-24(29)28(34,35)43(36,37)38/h2-14,24H,15-18H2,1H3.

What are the key properties of 1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?

1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate has a molecular weight of 654.62 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2-trifluoro-4-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 155623563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).