3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C24H28F6O9S2 — CID 118124238

About 3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 118124238) has the molecular formula C24H28F6O9S2 and a molecular weight of 638.60 g/mol. Its IUPAC name is 3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
• PubChem CID: 118124238
• Molecular Formula: C24H28F6O9S2
• Molecular Weight: 638.60 g/mol
• Exact Mass: 638.11
• IUPAC Name: 3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
• SMILES: CCC(C)(C)C(=O)OC1CC2CC1CC2C(=O)Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
• InChI: InChI=1S/C24H28F6O9S2/c1-4-21(2,3)20(32)38-19-12-14-10-15(19)11-17(14)18(31)9-13-5-7-16(8-6-13)39-41(36,37)24(29,30)22(25,26)23(27,28)40(33,34)35/h5-8,14-15,17,19H,4,9-12H2,1-3H3,(H,33,34,35)
• InChIKey: WVASOMGVFPXRMW-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 141.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', '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 3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The IUPAC name of 3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 118124238) is 3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

What is the SMILES notation for 3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The canonical SMILES for 3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CCC(C)(C)C(=O)OC1CC2CC1CC2C(=O)Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.

What is the InChIKey of 3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The InChIKey is WVASOMGVFPXRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F6O9S2/c1-4-21(2,3)20(32)38-19-12-14-10-15(19)11-17(14)18(31)9-13-5-7-16(8-6-13)39-41(36,37)24(29,30)22(25,26)23(27,28)40(33,34)35/h5-8,14-15,17,19H,4,9-12H2,1-3H3,(H,33,34,35).

What are the key properties of 3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 638.60 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 118124238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).