4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid

C17H12F6O5S — CID 89483805

IUPAC4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid
SMILESC=Cc1ccc(OC(F)(F)C(F)(F)C(F)(F)Oc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C17H12F6O5S/c1-2-11-3-5-12(6-4-11)27-16(20,21)15(18,19)17(22,23)28-13-7-9-14(10-8-13)29(24,25)26/h2-10H,1H2,(H,24,25,26)
InChIKeySIVTXBVKHXLFKX-UHFFFAOYSA-N
MW442.33 g/mol
LogP4.86
Rot. Bonds8

About 4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid

4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid (PubChem CID 89483805) has the molecular formula C17H12F6O5S and a molecular weight of 442.33 g/mol. Its IUPAC name is 4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid
PubChem CID89483805
Molecular FormulaC17H12F6O5S
Molecular Weight442.33 g/mol
Exact Mass442.03
IUPAC Name4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid
SMILESC=Cc1ccc(OC(F)(F)C(F)(F)C(F)(F)Oc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C17H12F6O5S/c1-2-11-3-5-12(6-4-11)27-16(20,21)15(18,19)17(22,23)28-13-7-9-14(10-8-13)29(24,25)26/h2-10H,1H2,(H,24,25,26)
InChIKeySIVTXBVKHXLFKX-UHFFFAOYSA-N
XLogP4.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic 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

4-[4-(4-ethenylphenoxy)butoxy]benzenesulfonate;4-[2-(4-ethenylphenoxy)ethoxy]benzenesulfonate;4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonate;4-[5-(4-ethenylphenoxy)pentoxy]benzenesulfonate
CID 161481693
4-ethenylbenzenesulfonic acid;methanol
CID 172742090
1-ethenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzene
CID 171042002
1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethanesulfonic acid
CID 139967692
lithium [2-(4-ethenylphenoxy)-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 101090951
4-ethenylbenzenesulfonamide;4-ethenylbenzenesulfonic acid
CID 88633665
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
4-(1,1-dihydroxyethoxy)benzenesulfonic acid
CID 19090283
1-ethenyl-4-[(fluoro-hydroxy-oxo-λ6-sulfanylidene)amino]sulfonylbenzene
CID 20705403
(4-ethenylphenoxy)carbonyloxy-difluoromethanesulfonate
CID 140648641
(4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete
CID 87938229

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid?
The IUPAC name of 4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid (CID 89483805) is 4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid.
What is the SMILES notation for 4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid?
The canonical SMILES for 4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid is C=Cc1ccc(OC(F)(F)C(F)(F)C(F)(F)Oc2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid?
The InChIKey is SIVTXBVKHXLFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O5S/c1-2-11-3-5-12(6-4-11)27-16(20,21)15(18,19)17(22,23)28-13-7-9-14(10-8-13)29(24,25)26/h2-10H,1H2,(H,24,25,26).
What are the key properties of 4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid?
4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid has a molecular weight of 442.33 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid is sourced from PubChem (CID 89483805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).