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

C32H38F2O6S2 — CID 140622343

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

2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 140622343) has the molecular formula C32H38F2O6S2 and a molecular weight of 620.78 g/mol. Its IUPAC name is 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

• Compound Name: 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate
• PubChem CID: 140622343
• Molecular Formula: C32H38F2O6S2
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.21
• IUPAC Name: 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate
• SMILES: Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OCC(=O)OCC(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C32H38F2O6S2/c1-21-17-27(18-22(2)29(21)39-19-28(35)40-20-32(33,34)42(36,37)38)41(25-13-9-23(10-14-25)30(3,4)5)26-15-11-24(12-16-26)31(6,7)8/h9-18H,19-20H2,1-8H3
• InChIKey: BGHHRVPMIGEKPQ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 92.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	7.05
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-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate?

The IUPAC name of 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate (CID 140622343) is 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate.

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

The canonical SMILES for 2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate is Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OCC(=O)OCC(F)(F)S(=O)(=O)[O-].

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

The InChIKey is BGHHRVPMIGEKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2O6S2/c1-21-17-27(18-22(2)29(21)39-19-28(35)40-20-32(33,34)42(36,37)38)41(25-13-9-23(10-14-25)30(3,4)5)26-15-11-24(12-16-26)31(6,7)8/h9-18H,19-20H2,1-8H3.

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

2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 620.78 g/mol, XLogP of 7.05, 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-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 140622343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).