10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium

C25H12F7O2S+ — CID 140957000

About 10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium

10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium (PubChem CID 140957000) has the molecular formula C25H12F7O2S+ and a molecular weight of 509.42 g/mol. Its IUPAC name is 10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium.

Molecular Properties

• Compound Name: 10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium
• PubChem CID: 140957000
• Molecular Formula: C25H12F7O2S+
• Molecular Weight: 509.42 g/mol
• Exact Mass: 509.04
• IUPAC Name: 10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium
• SMILES: Fc1cc(OCc2c(F)c(F)c(F)c(F)c2F)cc(F)c1[S+]1c2ccccc2Oc2ccccc21
• InChI: InChI=1S/C25H12F7O2S/c26-14-9-12(33-11-13-20(28)22(30)24(32)23(31)21(13)29)10-15(27)25(14)35-18-7-3-1-5-16(18)34-17-6-2-4-8-19(17)35/h1-10H,11H2/q+1
• InChIKey: UOFYUORICGURPU-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.42
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium?

The IUPAC name of 10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium (CID 140957000) is 10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium.

What is the SMILES notation for 10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium?

The canonical SMILES for 10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium is Fc1cc(OCc2c(F)c(F)c(F)c(F)c2F)cc(F)c1[S+]1c2ccccc2Oc2ccccc21.

What is the InChIKey of 10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium?

The InChIKey is UOFYUORICGURPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F7O2S/c26-14-9-12(33-11-13-20(28)22(30)24(32)23(31)21(13)29)10-15(27)25(14)35-18-7-3-1-5-16(18)34-17-6-2-4-8-19(17)35/h1-10H,11H2/q+1.

What are the key properties of 10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium?

10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium has a molecular weight of 509.42 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2,6-difluoro-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenoxathiin-10-ium is sourced from PubChem (CID 140957000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).