2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate

C38H45F4O8S2- — CID 176603262

About 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate (PubChem CID 176603262) has the molecular formula C38H45F4O8S2- and a molecular weight of 769.90 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
• PubChem CID: 176603262
• Molecular Formula: C38H45F4O8S2-
• Molecular Weight: 769.90 g/mol
• Exact Mass: 769.25
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
• SMILES: O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1CC2CC1CC2OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
• InChI: InChI=1S/C38H46F4O8S2/c39-31-33(41)37(51(44,45)46)34(42)32(40)35(31)49-38(43)29-19-26-16-25(29)20-30(26)50-52(47,48)36-27(22-12-6-2-7-13-22)17-24(21-10-4-1-5-11-21)18-28(36)23-14-8-3-9-15-23/h17-18,21-23,25-26,29-30H,1-16,19-20H2,(H,44,45,46)/p-1
• InChIKey: BXCKYYWIHGTYRN-UHFFFAOYSA-M
• XLogP: 9.02
• TPSA: 126.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.90
LogP ≤ 5	9.02
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-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate (CID 176603262) is 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1CC2CC1CC2OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?

The InChIKey is BXCKYYWIHGTYRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H46F4O8S2/c39-31-33(41)37(51(44,45)46)34(42)32(40)35(31)49-38(43)29-19-26-16-25(29)20-30(26)50-52(47,48)36-27(22-12-6-2-7-13-22)17-24(21-10-4-1-5-11-21)18-28(36)23-14-8-3-9-15-23/h17-18,21-23,25-26,29-30H,1-16,19-20H2,(H,44,45,46)/p-1.

What are the key properties of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?

2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate has a molecular weight of 769.90 g/mol, XLogP of 9.02, 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-[5-(2,4,6-tricyclohexylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176603262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).