2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate

C24H36F6O4S — CID 20743854

About 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate

2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate (PubChem CID 20743854) has the molecular formula C24H36F6O4S and a molecular weight of 534.60 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate.

Molecular Properties

• Compound Name: 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate
• PubChem CID: 20743854
• Molecular Formula: C24H36F6O4S
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.22
• IUPAC Name: 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate
• SMILES: CCC(CCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1CC2CCC1C2
• InChI: InChI=1S/C24H36F6O4S/c1-3-18(35(32,33)34-21-9-14-4-5-15(21)8-14)6-7-19-13(2)20-11-16(19)10-17(20)12-22(31,23(25,26)27)24(28,29)30/h13-21,31H,3-12H2,1-2H3
• InChIKey: QGHWSFZCHAPNRU-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate?

The IUPAC name of 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate (CID 20743854) is 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate.

What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate?

The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate is CCC(CCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1CC2CCC1C2.

What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate?

The InChIKey is QGHWSFZCHAPNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F6O4S/c1-3-18(35(32,33)34-21-9-14-4-5-15(21)8-14)6-7-19-13(2)20-11-16(19)10-17(20)12-22(31,23(25,26)27)24(28,29)30/h13-21,31H,3-12H2,1-2H3.

What are the key properties of 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate?

2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate has a molecular weight of 534.60 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate is sourced from PubChem (CID 20743854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).