4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid

C15H5F17O4S — CID 22457140

IUPAC4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H5F17O4S/c16-9(12(21,22)23,13(24,25)26)7(10(17,14(27,28)29)15(30,31)32)8(11(18,19)20)36-5-1-3-6(4-2-5)37(33,34)35/h1-4H,(H,33,34,35)
InChIKeyQGTOYUMAYUVGTO-UHFFFAOYSA-N
MW604.23 g/mol
LogP6.79
Rot. Bonds5

About 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid

4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid (PubChem CID 22457140) has the molecular formula C15H5F17O4S and a molecular weight of 604.23 g/mol. Its IUPAC name is 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid
PubChem CID22457140
Molecular FormulaC15H5F17O4S
Molecular Weight604.23 g/mol
Exact Mass603.96
IUPAC Name4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H5F17O4S/c16-9(12(21,22)23,13(24,25)26)7(10(17,14(27,28)29)15(30,31)32)8(11(18,19)20)36-5-1-3-6(4-2-5)37(33,34)35/h1-4H,(H,33,34,35)
InChIKeyQGTOYUMAYUVGTO-UHFFFAOYSA-N
XLogP6.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.23
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sodium p-perfluorous nonenoxybenzene sulfonate
CID 101233334
4-Sulfophenylmethallyl ether
CID 23677970
Benzenesulfonic acid, 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-
CID 86278332
Benzenesulfonic acid, 4-((4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-1,2,3-tris(trifluoromethyl)-1-penten-1-yl)oxy)-, sodium salt (1:1)
CID 23677324
Benzenesulfonyl chloride, 4-((4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-1,2,3-tris(trifluoromethyl)-1-penten-1-yl)oxy)-
CID 103564
p-(Trifluoromethoxy)benzenesulphonyl chloride
CID 523102
Benzenesulfonyl chloride, 4-(1,1,2,2-tetrafluoroethoxy)-
CID 110411
4-((Heptadecafluorononenyl)oxy)benzenesulphonyl chloride
CID 3017142
p-((Undecafluorohexenyl)oxy)benzenesulphonyl chloride
CID 3017140
Sodium 4-((3,3,3-trifluoro-1-(pentafluoroethyl)-2-(trifluoromethyl)prop-1-enyl)oxy)benzenesulphonate
CID 23662537
4-(Perfluorononyl)oxybenzenesulfonate sodium
CID 23674883
Sodium 4-(perfluoro-2-(butan-2-yl)-3-ethyl-3-methylpent-1-en-1-yloxy)benzenesulfonate
CID 53438023

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid?
The IUPAC name of 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid (CID 22457140) is 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid.
What is the SMILES notation for 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid?
The canonical SMILES for 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid is O=S(=O)(O)c1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid?
The InChIKey is QGTOYUMAYUVGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F17O4S/c16-9(12(21,22)23,13(24,25)26)7(10(17,14(27,28)29)15(30,31)32)8(11(18,19)20)36-5-1-3-6(4-2-5)37(33,34)35/h1-4H,(H,33,34,35).
What are the key properties of 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid?
4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid has a molecular weight of 604.23 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic acid is sourced from PubChem (CID 22457140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).