1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid

C24H28F6O11S2 — CID 122680773

About 1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 122680773) has the molecular formula C24H28F6O11S2 and a molecular weight of 670.60 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid
• PubChem CID: 122680773
• Molecular Formula: C24H28F6O11S2
• Molecular Weight: 670.60 g/mol
• Exact Mass: 670.10
• IUPAC Name: 1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid
• SMILES: CCC(C)C(=O)OC1CC2CC1CC2C(=O)OCCOc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
• InChI: InChI=1S/C24H28F6O11S2/c1-3-13(2)20(31)40-19-12-14-10-15(19)11-18(14)21(32)39-9-8-38-16-4-6-17(7-5-16)41-43(36,37)24(29,30)22(25,26)23(27,28)42(33,34)35/h4-7,13-15,18-19H,3,8-12H2,1-2H3,(H,33,34,35)
• InChIKey: XTWIWHMXPWKREA-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid?

The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid (CID 122680773) is 1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid is CCC(C)C(=O)OC1CC2CC1CC2C(=O)OCCOc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.

What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid?

The InChIKey is XTWIWHMXPWKREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F6O11S2/c1-3-13(2)20(31)40-19-12-14-10-15(19)11-18(14)21(32)39-9-8-38-16-4-6-17(7-5-16)41-43(36,37)24(29,30)22(25,26)23(27,28)42(33,34)35/h4-7,13-15,18-19H,3,8-12H2,1-2H3,(H,33,34,35).

What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid?

1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 670.60 g/mol, XLogP of 4.03, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3-hexafluoro-3-[4-[2-[5-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethoxy]phenoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 122680773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).