1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid

C26H34F6O10S2 — CID 58030712

About 1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 58030712) has the molecular formula C26H34F6O10S2 and a molecular weight of 684.67 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid
• PubChem CID: 58030712
• Molecular Formula: C26H34F6O10S2
• Molecular Weight: 684.67 g/mol
• Exact Mass: 684.15
• IUPAC Name: 1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid
• SMILES: C=C(C)C(=O)OCCCCCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
• InChI: InChI=1S/C26H34F6O10S2/c1-19(2)22(33)40-17-11-9-7-5-3-4-6-8-10-12-18-41-23(34)20-13-15-21(16-14-20)42-44(38,39)26(31,32)24(27,28)25(29,30)43(35,36)37/h13-16H,1,3-12,17-18H2,2H3,(H,35,36,37)
• InChIKey: VZYYCVRWJCHJHO-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 150.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.67
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid?

The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid (CID 58030712) is 1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid is C=C(C)C(=O)OCCCCCCCCCCCCOC(=O)c1ccc(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-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid?

The InChIKey is VZYYCVRWJCHJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F6O10S2/c1-19(2)22(33)40-17-11-9-7-5-3-4-6-8-10-12-18-41-23(34)20-13-15-21(16-14-20)42-44(38,39)26(31,32)24(27,28)25(29,30)43(35,36)37/h13-16H,1,3-12,17-18H2,2H3,(H,35,36,37).

What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid?

1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 684.67 g/mol, XLogP of 6.28, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3-hexafluoro-3-[4-[12-(2-methylprop-2-enoyloxy)dodecoxycarbonyl]phenoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 58030712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).