1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate

C26H20F6O7S2 — CID 155623591

About 1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate

1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate (PubChem CID 155623591) has the molecular formula C26H20F6O7S2 and a molecular weight of 622.56 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate
• PubChem CID: 155623591
• Molecular Formula: C26H20F6O7S2
• Molecular Weight: 622.56 g/mol
• Exact Mass: 622.06
• IUPAC Name: 1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate
• SMILES: CC1(c2ccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(F)(F)C(F)(F)CO1
• InChI: InChI=1S/C26H20F6O7S2/c1-23(37-15-24(27,28)25(29,30)16-38-23)17-7-11-20(12-8-17)40(19-5-3-2-4-6-19)21-13-9-18(10-14-21)39-22(33)26(31,32)41(34,35)36/h2-14H,15-16H2,1H3
• InChIKey: VTXGKJAJQOPJOS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate (CID 155623591) is 1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate.

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

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

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

The InChIKey is VTXGKJAJQOPJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6O7S2/c1-23(37-15-24(27,28)25(29,30)16-38-23)17-7-11-20(12-8-17)40(19-5-3-2-4-6-19)21-13-9-18(10-14-21)39-22(33)26(31,32)41(34,35)36/h2-14H,15-16H2,1H3.

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

1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate has a molecular weight of 622.56 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate is sourced from PubChem (CID 155623591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).