2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid

C9H9F3O4S — CID 22910429

IUPAC2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid
SMILESCCc1cccc(OC(F)(F)F)c1S(=O)(=O)O
InChIInChI=1S/C9H9F3O4S/c1-2-6-4-3-5-7(16-9(10,11)12)8(6)17(13,14)15/h3-5H,2H2,1H3,(H,13,14,15)
InChIKeyJYPZUDVPUYCVOV-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.39
Rot. Bonds3

About 2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid

2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid (PubChem CID 22910429) has the molecular formula C9H9F3O4S and a molecular weight of 270.23 g/mol. Its IUPAC name is 2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid
PubChem CID22910429
Molecular FormulaC9H9F3O4S
Molecular Weight270.23 g/mol
Exact Mass270.02
IUPAC Name2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid
SMILESCCc1cccc(OC(F)(F)F)c1S(=O)(=O)O
InChIInChI=1S/C9H9F3O4S/c1-2-6-4-3-5-7(16-9(10,11)12)8(6)17(13,14)15/h3-5H,2H2,1H3,(H,13,14,15)
InChIKeyJYPZUDVPUYCVOV-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid?
The IUPAC name of 2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid (CID 22910429) is 2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid.
What is the SMILES notation for 2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid?
The canonical SMILES for 2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid is CCc1cccc(OC(F)(F)F)c1S(=O)(=O)O.
What is the InChIKey of 2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid?
The InChIKey is JYPZUDVPUYCVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4S/c1-2-6-4-3-5-7(16-9(10,11)12)8(6)17(13,14)15/h3-5H,2H2,1H3,(H,13,14,15).
What are the key properties of 2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid?
2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid has a molecular weight of 270.23 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(trifluoromethoxy)benzenesulfonic acid is sourced from PubChem (CID 22910429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).