4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid

C16H10F4O6S — CID 118048565

IUPAC4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESC=Cc1ccc(Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(C(=O)OC)c1
InChIInChI=1S/C16H10F4O6S/c1-3-7-4-5-9(8(6-7)16(21)25-2)26-14-10(17)12(19)15(27(22,23)24)13(20)11(14)18/h3-6H,1H2,2H3,(H,22,23,24)
InChIKeyJRQYWBPSYJIFJN-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.71
Rot. Bonds5

About 4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid

4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 118048565) has the molecular formula C16H10F4O6S and a molecular weight of 406.31 g/mol. Its IUPAC name is 4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID118048565
Molecular FormulaC16H10F4O6S
Molecular Weight406.31 g/mol
Exact Mass406.01
IUPAC Name4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESC=Cc1ccc(Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(C(=O)OC)c1
InChIInChI=1S/C16H10F4O6S/c1-3-7-4-5-9(8(6-7)16(21)25-2)26-14-10(17)12(19)15(27(22,23)24)13(20)11(14)18/h3-6H,1H2,2H3,(H,22,23,24)
InChIKeyJRQYWBPSYJIFJN-UHFFFAOYSA-N
XLogP3.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 118048565) is 4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid is C=Cc1ccc(Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(C(=O)OC)c1.
What is the InChIKey of 4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is JRQYWBPSYJIFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4O6S/c1-3-7-4-5-9(8(6-7)16(21)25-2)26-14-10(17)12(19)15(27(22,23)24)13(20)11(14)18/h3-6H,1H2,2H3,(H,22,23,24).
What are the key properties of 4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 406.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethenyl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 118048565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).