4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate

C19H11F10O5S- — CID 140670053

IUPAC4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C19H12F10O5S/c1-2-9-3-5-10(6-4-9)33-7-17(24,25)19(28,29)18(26,27)8-34-15-11(20)13(22)16(35(30,31)32)14(23)12(15)21/h2-6H,1,7-8H2,(H,30,31,32)/p-1
InChIKeyLLQJFIMSUIWFCU-UHFFFAOYSA-M
MW541.34 g/mol
LogP5.15
Rot. Bonds10

About 4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate

4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 140670053) has the molecular formula C19H11F10O5S- and a molecular weight of 541.34 g/mol. Its IUPAC name is 4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID140670053
Molecular FormulaC19H11F10O5S-
Molecular Weight541.34 g/mol
Exact Mass541.02
IUPAC Name4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C19H12F10O5S/c1-2-9-3-5-10(6-4-9)33-7-17(24,25)19(28,29)18(26,27)8-34-15-11(20)13(22)16(35(30,31)32)14(23)12(15)21/h2-6H,1,7-8H2,(H,30,31,32)/p-1
InChIKeyLLQJFIMSUIWFCU-UHFFFAOYSA-M
XLogP5.15
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.34
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate (CID 140670053) is 4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate is C=Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.
What is the InChIKey of 4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is LLQJFIMSUIWFCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12F10O5S/c1-2-9-3-5-10(6-4-9)33-7-17(24,25)19(28,29)18(26,27)8-34-15-11(20)13(22)16(35(30,31)32)14(23)12(15)21/h2-6H,1,7-8H2,(H,30,31,32)/p-1.
What are the key properties of 4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 541.34 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethenylphenoxy)-2,2,3,3,4,4-hexafluoropentoxy]-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 140670053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).