2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate

C26H26F2O6S2 — CID 140622339

About 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate

2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 140622339) has the molecular formula C26H26F2O6S2 and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

• Compound Name: 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate
• PubChem CID: 140622339
• Molecular Formula: C26H26F2O6S2
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.11
• IUPAC Name: 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate
• SMILES: Cc1ccc([S+](c2ccc(C)cc2)c2cc(C)c(OCC(=O)OCC(F)(F)S(=O)(=O)[O-])c(C)c2)cc1
• InChI: InChI=1S/C26H26F2O6S2/c1-17-5-9-21(10-6-17)35(22-11-7-18(2)8-12-22)23-13-19(3)25(20(4)14-23)33-15-24(29)34-16-26(27,28)36(30,31)32/h5-14H,15-16H2,1-4H3
• InChIKey: FIPMAMZYNYBCCU-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 92.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	5.08
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate?

The IUPAC name of 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate (CID 140622339) is 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate.

What is the SMILES notation for 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate?

The canonical SMILES for 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate is Cc1ccc([S+](c2ccc(C)cc2)c2cc(C)c(OCC(=O)OCC(F)(F)S(=O)(=O)[O-])c(C)c2)cc1.

What is the InChIKey of 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate?

The InChIKey is FIPMAMZYNYBCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2O6S2/c1-17-5-9-21(10-6-17)35(22-11-7-18(2)8-12-22)23-13-19(3)25(20(4)14-23)33-15-24(29)34-16-26(27,28)36(30,31)32/h5-14H,15-16H2,1-4H3.

What are the key properties of 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate?

2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 536.62 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 140622339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).