4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid

C8H6F4O4S — CID 15064550

IUPAC4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C8H6F4O4S/c1-2-16-7-3(9)5(11)8(17(13,14)15)6(12)4(7)10/h2H2,1H3,(H,13,14,15)
InChIKeyBBBYCMQGGXIEJR-UHFFFAOYSA-N
MW274.19 g/mol
LogP1.89
Rot. Bonds3

About 4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid

4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 15064550) has the molecular formula C8H6F4O4S and a molecular weight of 274.19 g/mol. Its IUPAC name is 4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID15064550
Molecular FormulaC8H6F4O4S
Molecular Weight274.19 g/mol
Exact Mass273.99
IUPAC Name4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C8H6F4O4S/c1-2-16-7-3(9)5(11)8(17(13,14)15)6(12)4(7)10/h2H2,1H3,(H,13,14,15)
InChIKeyBBBYCMQGGXIEJR-UHFFFAOYSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 15064550) is 4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid is CCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is BBBYCMQGGXIEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O4S/c1-2-16-7-3(9)5(11)8(17(13,14)15)6(12)4(7)10/h2H2,1H3,(H,13,14,15).
What are the key properties of 4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 274.19 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 15064550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).