2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate

C41H49F4O8S2- — CID 176603904

About 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate (PubChem CID 176603904) has the molecular formula C41H49F4O8S2- and a molecular weight of 809.96 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate
• PubChem CID: 176603904
• Molecular Formula: C41H49F4O8S2-
• Molecular Weight: 809.96 g/mol
• Exact Mass: 809.28
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate
• SMILES: O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C12CC3CC(CC(OS(=O)(=O)c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)(C3)C1)C2
• InChI: InChI=1S/C41H50F4O8S2/c42-32-34(44)38(54(47,48)49)35(45)33(43)36(32)52-39(46)40-19-24-16-25(20-40)22-41(21-24,23-40)53-55(50,51)37-30(27-12-6-2-7-13-27)17-29(26-10-4-1-5-11-26)18-31(37)28-14-8-3-9-15-28/h17-18,24-28H,1-16,19-23H2,(H,47,48,49)/p-1
• InChIKey: KTQYQKNRYYHBNR-UHFFFAOYSA-M
• XLogP: 9.94
• TPSA: 126.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.96
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate (CID 176603904) is 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C12CC3CC(CC(OS(=O)(=O)c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)(C3)C1)C2.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate?

The InChIKey is KTQYQKNRYYHBNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H50F4O8S2/c42-32-34(44)38(54(47,48)49)35(45)33(43)36(32)52-39(46)40-19-24-16-25(20-40)22-41(21-24,23-40)53-55(50,51)37-30(27-12-6-2-7-13-27)17-29(26-10-4-1-5-11-26)18-31(37)28-14-8-3-9-15-28/h17-18,24-28H,1-16,19-23H2,(H,47,48,49)/p-1.

What are the key properties of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate?

2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate has a molecular weight of 809.96 g/mol, XLogP of 9.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176603904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).