(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate

C38H54F12O5S — CID 23570099

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

(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate (PubChem CID 23570099) has the molecular formula C38H54F12O5S and a molecular weight of 850.89 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
• PubChem CID: 23570099
• Molecular Formula: C38H54F12O5S
• Molecular Weight: 850.89 g/mol
• Exact Mass: 850.35
• IUPAC Name: (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
• SMILES: CCC(C1C2CC(CC(OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1(C)CC2CCC1C2
• InChI: InChI=1S/C38H54F12O5S/c1-7-27(56(52,53)55-32(6)15-19-8-9-24(32)10-19)29-21-12-23(17-34(37(45,46)47,38(48,49)50)54-31(3,4)5)26(14-21)30(29)28-18(2)25-13-20(28)11-22(25)16-33(51,35(39,40)41)36(42,43)44/h18-30,51H,7-17H2,1-6H3
• InChIKey: ZKYPZQSAFOPJGE-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.89
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate (CID 23570099) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate.

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

The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate is CCC(C1C2CC(CC(OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1(C)CC2CCC1C2.

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

The InChIKey is ZKYPZQSAFOPJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54F12O5S/c1-7-27(56(52,53)55-32(6)15-19-8-9-24(32)10-19)29-21-12-23(17-34(37(45,46)47,38(48,49)50)54-31(3,4)5)26(14-21)30(29)28-18(2)25-13-20(28)11-22(25)16-33(51,35(39,40)41)36(42,43)44/h18-30,51H,7-17H2,1-6H3.

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

(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate has a molecular weight of 850.89 g/mol, XLogP of 10.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate is sourced from PubChem (CID 23570099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).