4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C15H12F4O4S — CID 59554743

IUPAC4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCc1ccc(COc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1
InChIInChI=1S/C15H12F4O4S/c1-2-8-3-5-9(6-4-8)7-23-14-10(16)12(18)15(24(20,21)22)13(19)11(14)17/h3-6H,2,7H2,1H3,(H,20,21,22)
InChIKeyPAKIUZMCVPPPKU-UHFFFAOYSA-N
MW364.32 g/mol
LogP3.63
Rot. Bonds5

About 4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 59554743) has the molecular formula C15H12F4O4S and a molecular weight of 364.32 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID59554743
Molecular FormulaC15H12F4O4S
Molecular Weight364.32 g/mol
Exact Mass364.04
IUPAC Name4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCc1ccc(COc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1
InChIInChI=1S/C15H12F4O4S/c1-2-8-3-5-9(6-4-8)7-23-14-10(16)12(18)15(24(20,21)22)13(19)11(14)17/h3-6H,2,7H2,1H3,(H,20,21,22)
InChIKeyPAKIUZMCVPPPKU-UHFFFAOYSA-N
XLogP3.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.63
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-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 59554743) is 4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCc1ccc(COc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1.
What is the InChIKey of 4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is PAKIUZMCVPPPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4O4S/c1-2-8-3-5-9(6-4-8)7-23-14-10(16)12(18)15(24(20,21)22)13(19)11(14)17/h3-6H,2,7H2,1H3,(H,20,21,22).
What are the key properties of 4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 364.32 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 59554743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).