2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

C18H22F8O5S — CID 169277883

About 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 169277883) has the molecular formula C18H22F8O5S and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
• PubChem CID: 169277883
• Molecular Formula: C18H22F8O5S
• Molecular Weight: 502.42 g/mol
• Exact Mass: 502.11
• IUPAC Name: 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
• SMILES: CC(C)(C)c1cc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C18H22F8O5S/c1-13(2,3)10-7-9(8-11(12(10)27)14(4,5)6)15(19,20)16(21,22)31-17(23,24)18(25,26)32(28,29)30/h7-8,27H,1-6H3,(H,28,29,30)
• InChIKey: URSGUFWMKHMXOE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The IUPAC name of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (CID 169277883) is 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

What is the SMILES notation for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The canonical SMILES for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is CC(C)(C)c1cc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)cc(C(C)(C)C)c1O.

What is the InChIKey of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The InChIKey is URSGUFWMKHMXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F8O5S/c1-13(2,3)10-7-9(8-11(12(10)27)14(4,5)6)15(19,20)16(21,22)31-17(23,24)18(25,26)32(28,29)30/h7-8,27H,1-6H3,(H,28,29,30).

What are the key properties of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 502.42 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 169277883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).